1CV8

STAPHOPAIN, CYSTEINE PROTEINASE FROM STAPHYLOCOCCUS AUREUS V8


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
165 M AMMONIUM ACETATE, 2MM DTT, 5MM E-64, 50 MM MES/TRIS BUFFER PH 6.0 5MM E-64
Crystal Properties
Matthews coefficientSolvent content
2.6253

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.139α = 90
b = 61.139β = 90
c = 195.063γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray283IMAGE PLATEMARRESEARCHMIRRORS1994-02-13M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW6MPG/DESY, HAMBURGBW6

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.7246.682.30.06220.821976516.85
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.721.8630.07101.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRAT LAST STEPS OF REFINEMENT1.75501817298182.50.1830.20.239RANDOM20.66
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor34.4
p_staggered_tor15.6
p_planar_tor4.5
p_scangle_it3.9
p_mcangle_it2.7
p_scbond_it2.6
p_mcbond_it1.9
p_multtor_nbd0.255
p_chiral_restr0.18
p_singtor_nbd0.179
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor34.4
p_staggered_tor15.6
p_planar_tor4.5
p_scangle_it3.9
p_mcangle_it2.7
p_scbond_it2.6
p_mcbond_it1.9
p_multtor_nbd0.255
p_chiral_restr0.18
p_singtor_nbd0.179
p_xyhbond_nbd0.118
p_planar_d0.041
p_angle_d0.033
p_plane_restr0.024
p_bond_d0.021
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1387
Nucleic Acid Atoms
Solvent Atoms121
Heterogen Atoms29

Software

Software
Software NamePurpose
CCP4model building
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CCP4phasing