X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
othersolved by SIRAS model from ARP/wARP

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.2pH 8.2
Crystal Properties
Matthews coefficientSolvent content
3.0454

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 284.22α = 90
b = 107.76β = 90
c = 139.68γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray269IMAGE PLATEMARRESEARCH1993-09-15M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.6SRSPX9.6

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
12.8597.50.0985.496689
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)
2.85920.192.9

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONCCP42.856861869541.6
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_tor31.34
p_staggered_tor19.92
p_scangle_it3.42
p_scbond_it2.16
p_mcangle_it1.8
p_planar_tor1.7
p_mcbond_it1.02
p_multtor_nbd0.24
p_singtor_nbd0.21
p_xyhbond_nbd0.21
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor31.34
p_staggered_tor19.92
p_scangle_it3.42
p_scbond_it2.16
p_mcangle_it1.8
p_planar_tor1.7
p_mcbond_it1.02
p_multtor_nbd0.24
p_singtor_nbd0.21
p_xyhbond_nbd0.21
p_chiral_restr0.135
p_planar_d0.041
p_angle_d0.03
p_bond_d0.011
p_plane_restr0.01
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 Atoms22722
Nucleic Acid Atoms
Solvent Atoms603
Heterogen Atoms161

Software

Software
Software NamePurpose
MULTIPLEmodel building
PROLSQrefinement
MOSFLMdata reduction
CCP4data scaling
MULTIPLEphasing