8A9E

X-RAY DIFFRACTION

Serial Crystallography (SX)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4N5R

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE	4	293	10 % NaCl, 0.1 M sodium acetate buffer, pH 4.0, soaked in 100 mM gadoteridol 30 min. before data collection

Crystal Properties
Matthews coefficient	Solvent content
2.05	40.03

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	PIXEL	CS-PAD CXI-1		2015-02-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	FREE ELECTRON LASER	SLAC LCLS BEAMLINE CXI	1.393	SLAC LCLS	CXI

Sample delivery method
Diffraction ID	Description	Sample Delivery Method
1		injection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	CC (Half)	R Split (All)	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	1.64	22.45	100	0.923	0.237	3.4	1		15159

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	R Split (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.64	1.68		100	0.411	0.83	1.3

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	FREE R-VALUE	4N5R	1.665	22.45	15119	1512	99.697	0.205	0.2011	0.2396	18.706

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]
-0.003			-0.003		0.005

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.826
r_dihedral_angle_4_deg	21.87
r_dihedral_angle_3_deg	14.639
r_dihedral_angle_1_deg	6.938
r_lrange_it	4.65
r_lrange_other	4.625
r_scangle_it	3.723
r_scangle_other	3.721
r_scbond_it	2.478
r_scbond_other	2.476

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.826
r_dihedral_angle_4_deg	21.87
r_dihedral_angle_3_deg	14.639
r_dihedral_angle_1_deg	6.938
r_lrange_it	4.65
r_lrange_other	4.625
r_scangle_it	3.723
r_scangle_other	3.721
r_scbond_it	2.478
r_scbond_other	2.476
r_mcangle_other	1.89
r_mcangle_it	1.888
r_angle_refined_deg	1.57
r_angle_other_deg	1.45
r_mcbond_it	1.352
r_mcbond_other	1.288
r_nbd_refined	0.223
r_symmetry_nbd_other	0.2
r_nbd_other	0.191
r_xyhbond_nbd_refined	0.184
r_nbtor_refined	0.168
r_symmetry_xyhbond_nbd_refined	0.133
r_symmetry_nbtor_other	0.092
r_chiral_restr	0.09
r_symmetry_nbd_refined	0.077
r_metal_ion_refined	0.051
r_bond_refined_d	0.009
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001