X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1SWAPDB ENTRY 1SWA

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.5PROTEIN WAS CRYSTALLIZED FROM 60% MPD (2-METHYL-PENTANE-2,4-DIOLE, PH 4.5), SOAKING IN 20 MM SODIUM ACETATE BUFFER PH 4.5
Crystal Properties
Matthews coefficientSolvent content
2.4149.03

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.8α = 90
b = 65.9β = 97.4
c = 82.1γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray295IMAGE PLATERIGAKU RAXIS IIMSC MIRRORS1994-01-04M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

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
11.843.46790.05312482241
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)
1.81.9480.1263.3

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTPDB ENTRY 1SWA1.810373503738790.1630.1590.232EVERY 10TH REFLECTION
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
32303690
RMS Deviations
KeyRefinement Restraint Deviation
s_non_zero_chiral_vol0.117
s_zero_chiral_vol0.107
s_similar_adp_cmpnt0.088
s_angle_d0.027
s_from_restr_planes0.019
s_anti_bump_dis_restr0.014
s_bond_d0.007
s_similar_dist
s_rigid_bond_adp_cmpnt
s_approx_iso_adps
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3464
Nucleic Acid Atoms
Solvent Atoms226
Heterogen Atoms

Software

Software
Software NamePurpose
SHELXL-96model building
X-PLORmodel building
SHELXL-96refinement
X-PLORrefinement
PROCESSdata reduction
PROCESSdata scaling
SHELXL-96phasing
X-PLORphasing