X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.5PROTEIN-BIOTIN COMPLEX WAS CO-CRYSTALLIZED FROM 50% MPD (2-METHYL-PENTANE-2,4-DIOLE, PH 4.5) WITH 2.5M EXCESS OF BIOTIN
Crystal Properties
Matthews coefficientSolvent content
2.3948.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.78α = 90
b = 100.11β = 112.6
c = 52.01γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray295AREA DETECTORSIEMENS1996-02-13M
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
12.150830.06691124738
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)
2.12.2420.1923.4

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 1SWA2.068244602419790.1680.1610.266EVERY 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
33553891
RMS Deviations
KeyRefinement Restraint Deviation
s_zero_chiral_vol0.104
s_non_zero_chiral_vol0.092
s_similar_adp_cmpnt0.048
s_angle_d0.025
s_from_restr_planes0.017
s_anti_bump_dis_restr0.012
s_bond_d0.006
s_similar_dist
s_rigid_bond_adp_cmpnt
s_approx_iso_adps
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3525
Nucleic Acid Atoms
Solvent Atoms302
Heterogen Atoms64

Software

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