X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherpolyalanine model, built from scratch

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.5293ammonium sulfate, sodium acetate, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2954

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 225.3α = 90
b = 225.3β = 90
c = 225.3γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHcollimating and focusing mirrors1999-09-15MMAD
21x-ray100CCDADSC QUANTUM 4toroidal mirrors2000-02-02MSINGLE WAVELENGTH
1,21
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM140.992, 1.7387, 1.74ESRFBM14
2SYNCHROTRONESRF BEAMLINE ID14-20.933ESRFID14-2

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
1,21.953098.90.0666.43.327125927125928
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)
1,21.952.0297.60.3432.13.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUTpolyalanine model, built from scratch1.9530265820265820526098.90.2140.2140.254thin resolution shells31.6
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]
Coordinate Error
Structure Solution MethodRefinement High ResolutionRefinement Low Resolution
24247.95
RMS Deviations
KeyRefinement Restraint Deviation
s_anti_bump_dis_restr0.071
s_non_zero_chiral_vol0.031
s_angle_d0.025
s_zero_chiral_vol0.025
s_from_restr_planes0.019
s_bond_d0.011
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms21300
Nucleic Acid Atoms
Solvent Atoms1890
Heterogen Atoms829

Software

Software
Software NamePurpose
DENZOdata reduction
SCALAdata scaling
SnBphasing
MLPHAREphasing
DMmodel building
SHELXL-97refinement
CCP4data scaling
DMphasing