X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1MALPDB ENTRY 1MAL

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17pH 7.
Crystal Properties
Matthews coefficientSolvent content
75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 129.66α = 90
b = 211.51β = 90
c = 217.91γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATEMARRESEARCH1995-05-12M
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
12.420990.0655.73.8114378438.6
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)
2.362.4698.80.3523.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE RPDB ENTRY 1MAL2.48112282990.1950.214RANDOM41.5
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_staggered_tor17.7
p_scangle_it7.2
p_scbond_it6.9
p_planar_tor5.7
p_mcangle_it4
p_mcbond_it3.383
p_planar_d0.023
p_angle_d0.021
p_bond_d0.009
p_angle_deg
RMS Deviations
KeyRefinement Restraint Deviation
p_staggered_tor17.7
p_scangle_it7.2
p_scbond_it6.9
p_planar_tor5.7
p_mcangle_it4
p_mcbond_it3.383
p_planar_d0.023
p_angle_d0.021
p_bond_d0.009
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_chiral_restr
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10050
Nucleic Acid Atoms
Solvent Atoms396
Heterogen Atoms75

Software

Software
Software NamePurpose
MOSFLMdata reduction
ROTAVATAdata reduction
CCP4model building
PROLSQrefinement
CCP4data scaling
CCP4phasing