1HDO

Human biliverdin IX beta reductase: NADP complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.530% PEG 3350, 0.2 M AMMONIUM SULFATE, 0.1 M SODIUM CACODYLATE PH 6.5, NADP TO ADDED TO A FINAL CONCENTRATION OF 2.5 MM
Crystal Properties
Matthews coefficientSolvent content
2.440

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 40α = 90
b = 49.2β = 90
c = 106.6γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1001999-11-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7BEMBL/DESY, HAMBURGBW7B

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
11.1529.799.90.042115.775534
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)
11.151.211000.188

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSIRASTHROUGHOUT1.152075463443899.90.1250.1240.158RANDOM
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
141492.881933.88
RMS Deviations
KeyRefinement Restraint Deviation
s_non_zero_chiral_vol0.089
s_zero_chiral_vol0.08
s_approx_iso_adps0.078
s_angle_d0.032
s_from_restr_planes0.0294
s_similar_adp_cmpnt0.029
s_anti_bump_dis_restr0.022
s_bond_d0.015
s_rigid_bond_adp_cmpnt0.005
s_similar_dist
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1544
Nucleic Acid Atoms
Solvent Atoms359
Heterogen Atoms48

Software

Software
Software NamePurpose
SHELXL-97refinement
MOSFLMdata reduction
SCALAdata scaling
SHARPphasing