4JQ1

AKR1C2 complex with naproxen


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherin-house unliganded

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29120% PEG 3350, 0.2 M diammonium-L-tartrate, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.6653.69

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 142.519α = 90
b = 142.519β = 90
c = 205.773γ = 120
Symmetry
Space GroupH 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2012-09-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX20.9537Australian SynchrotronMX2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.6105.893.819.116.5987089870820.3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.69695.2

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTin-house unliganded1.6105.89363693636494293.50.19420.19420.191990.23633RANDOM21.361
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]
0.630.320.63-0.95
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.86
r_dihedral_angle_3_deg13.791
r_dihedral_angle_4_deg10.874
r_scangle_it6.309
r_dihedral_angle_1_deg6.1
r_scbond_it4.533
r_mcangle_it2.941
r_rigid_bond_restr2.087
r_angle_refined_deg1.995
r_mcbond_it1.985
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.86
r_dihedral_angle_3_deg13.791
r_dihedral_angle_4_deg10.874
r_scangle_it6.309
r_dihedral_angle_1_deg6.1
r_scbond_it4.533
r_mcangle_it2.941
r_rigid_bond_restr2.087
r_angle_refined_deg1.995
r_mcbond_it1.985
r_angle_other_deg1.103
r_mcbond_other0.677
r_chiral_restr0.248
r_bond_refined_d0.023
r_gen_planes_refined0.01
r_bond_other_d0.003
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5042
Nucleic Acid Atoms
Solvent Atoms311
Heterogen Atoms153

Software

Software
Software NamePurpose
Blu-Icedata collection
PHASERphasing
REFMACrefinement
XDSdata reduction
SCALAdata scaling