1MRQ

Crystal structure of human 20alpha-HSD in ternary complex with NADP and 20alpha-hydroxy-progesterone


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1J96PDB ENTRY 1J96

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5298PEG 4000, HEPES, ammonium sulfate, calcium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.2645.63

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.65α = 90
b = 83.54β = 90
c = 100.68γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXISmirrors2002-02-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.5418

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
11.592095.60.05623.86.7439801
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)
11.591.6260.60.1726.12.41482

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (I)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1J961.592014418341981220296.450.172910.19444RANDOM7.686
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
r_dihedral_angle_2_deg10.315
r_dihedral_angle_1_deg4.319
r_scangle_it2.596
r_scbond_it1.571
r_angle_refined_deg1.25
r_mcangle_it0.871
r_mcbond_it0.459
r_nbd_refined0.198
r_symmetry_vdw_refined0.189
r_xyhbond_nbd_refined0.108
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg10.315
r_dihedral_angle_1_deg4.319
r_scangle_it2.596
r_scbond_it1.571
r_angle_refined_deg1.25
r_mcangle_it0.871
r_mcbond_it0.459
r_nbd_refined0.198
r_symmetry_vdw_refined0.189
r_xyhbond_nbd_refined0.108
r_symmetry_hbond_refined0.096
r_chiral_restr0.092
r_bond_refined_d0.006
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2593
Nucleic Acid Atoms
Solvent Atoms321
Heterogen Atoms75

Software

Software
Software NamePurpose
XDSdata reduction
AMoREphasing
REFMACrefinement
XDSdata scaling