X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1REQ 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.7448

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 122.534α = 90
b = 161.398β = 104.81
c = 86.973γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray95IMAGE PLATEMARRESEARCHMIRROR1996-06-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 5.2RELETTRA5.2R

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.220970.1070.107114.51602943.532
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.32940.1650.16563.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1REQ2.220157423724595.40.1950.1830.229SAME AS 1REQ26
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]
-0.130.72-0.332.44
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor34.3
p_staggered_tor15.8
p_scangle_it4.8
p_scbond_it3.5
p_mcangle_it2.8
p_planar_tor2.5
p_mcbond_it2
p_multtor_nbd0.186
p_xhyhbond_nbd0.15
p_chiral_restr0.141
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor34.3
p_staggered_tor15.8
p_scangle_it4.8
p_scbond_it3.5
p_mcangle_it2.8
p_planar_tor2.5
p_mcbond_it2
p_multtor_nbd0.186
p_xhyhbond_nbd0.15
p_chiral_restr0.141
p_singtor_nbd0.13
p_xyhbond_nbd0.114
p_planar_d0.048
p_angle_d0.042
p_bond_d0.012
p_plane_restr0.004
p_angle_deg
p_hb_or_metal_coord
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms20566
Nucleic Acid Atoms
Solvent Atoms1326
Heterogen Atoms311

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling