2RKM

STRUCTURE OF OPPA COMPLEXED WITH LYS-LYS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.57% PEG 4K, 50MM SODIUM ACETATE PH5.5, 1MM URANYL ACETATE AND 30MG/ML OPPA
Crystal Properties
Matthews coefficientSolvent content
2.5852.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 110.47α = 90
b = 77.15β = 90
c = 71.59γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120IMAGE PLATEMARRESEARCH1996-08-04M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.5SRSPX9.5

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
11.82092.90.0727.66.657099
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)
1.81.8992.90.2193.45.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFREE R1.820570990.1670.219COPIED FROM 1JET16.7
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_transverse_tor30.5
p_staggered_tor16
p_planar_tor3.5
p_scangle_it2.984
p_mcangle_it2.046
p_scbond_it2.017
p_mcbond_it1.505
p_multtor_nbd0.242
p_singtor_nbd0.172
p_xyhbond_nbd0.169
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.5
p_staggered_tor16
p_planar_tor3.5
p_scangle_it2.984
p_mcangle_it2.046
p_scbond_it2.017
p_mcbond_it1.505
p_multtor_nbd0.242
p_singtor_nbd0.172
p_xyhbond_nbd0.169
p_chiral_restr0.083
p_planar_d0.024
p_angle_d0.022
p_bond_d0.006
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4189
Nucleic Acid Atoms
Solvent Atoms519
Heterogen Atoms42

Software

Software
Software NamePurpose
DENZOdata reduction
SCALAdata scaling
CCP4data reduction
REFMACrefinement
CCP4data scaling