X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1FDTPDB ENTRY 1FDT

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.3PROTEIN WAS CRYSTALLIZED FROM 2 M AMMONIUM SULFATE, 100 MM SODIUM PHOSPHATE BUFFER PH 6.3, 1 MM NADP+, 100 MM NACL; THEN SOAKED IN 30 % PEG 4000, 100 MM HEPES PH 6.5, 100 MM NACL, 0.5 MM ESTRADIOL, 1 MM NADP+
Crystal Properties
Matthews coefficientSolvent content
3.9669

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 115.8α = 90
b = 78.78β = 92.91
c = 121.19γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray130CCDESRFMIRRORS1996-02-13M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM02ESRFBM02

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.740840.0923.9657170
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.72.83320.2772.36

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTPDB ENTRY 1FDT2.71024954226340.220.295RANDOM25.97
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
p_scangle_it3.1
p_scbond_it1.9
p_mcangle_it1.5
p_mcbond_it0.8
p_chiral_restr0.2
p_planar_d0.052
p_angle_d0.037
p_bond_d0.015
p_plane_restr0.0146
p_angle_deg
RMS Deviations
KeyRefinement Restraint Deviation
p_scangle_it3.1
p_scbond_it1.9
p_mcangle_it1.5
p_mcbond_it0.8
p_chiral_restr0.2
p_planar_d0.052
p_angle_d0.037
p_bond_d0.015
p_plane_restr0.0146
p_angle_deg
p_hb_or_metal_coord
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8625
Nucleic Acid Atoms
Solvent Atoms218
Heterogen Atoms272

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
XDSdata reduction