Experiment: 4AIQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4AIP	PDB ENTRY 4AIP

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		30 MM DI-ETHYLENE GLYCOL, 30 MM TRI-ETHYLENE GLYCOL, 30 MM TETRA-ETHYLENE GLYCOL, 30 MM PENTA-ETHYLENE GLYCOL, 45 MM IMIDAZOLE, 20% (W/V) PEGMME550, 10% (W/V) PEG 20000 AND 56 MM MES (PH 6.5)

Crystal Properties
Matthews coefficient	Solvent content
3.4	64

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTIS PILATUS		2011-10-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24		Diamond	I24

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.6	36	97.4	0.06	12.7	2.6		29989		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.67	98.9		0.52	2.2	2.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 4AIP	2.6	36.42	28422	1506	97.25	0.22918	0.22654	0.27749	RANDOM	48.868

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.92		-2.92	0.34		-0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.69
r_dihedral_angle_4_deg	21.367
r_dihedral_angle_3_deg	19.909
r_dihedral_angle_1_deg	8.376
r_scangle_it	5.386
r_scbond_it	3.257
r_angle_refined_deg	2.16
r_mcangle_it	2.019
r_mcbond_it	1.039
r_chiral_restr	0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.69
r_dihedral_angle_4_deg	21.367
r_dihedral_angle_3_deg	19.909
r_dihedral_angle_1_deg	8.376
r_scangle_it	5.386
r_scbond_it	3.257
r_angle_refined_deg	2.16
r_mcangle_it	2.019
r_mcbond_it	1.039
r_chiral_restr	0.15
r_bond_refined_d	0.024
r_gen_planes_refined	0.002
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded