1KMQ | pdb_00001kmq

Crystal Structure of a Constitutively Activated RhoA Mutant (Q63L)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.9282PEG 8000, HEPES, dioxane, magnesium chloride, 2-mercaptoethanol, pH 6.9, VAPOR DIFFUSION, temperature 282K
Crystal Properties
Matthews coefficientSolvent content
2.5852.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.581α = 90
b = 73.34β = 90
c = 48.041γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42001-06-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X9B0.9671NSLSX9B

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
11.553097.30.03618.9530966
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)
1.551.6184.60.285.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.554829355156297.350.162510.161010.180.190230.2RANDOM20.907
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]
-0.90.250.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg15.687
r_scangle_it5.293
r_dihedral_angle_1_deg5.096
r_mcangle_it3.947
r_sphericity_free3.578
r_scbond_it3.489
r_sphericity_bonded2.884
r_mcbond_it2.697
r_angle_refined_deg2.343
r_rigid_bond_restr1.708
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg15.687
r_scangle_it5.293
r_dihedral_angle_1_deg5.096
r_mcangle_it3.947
r_sphericity_free3.578
r_scbond_it3.489
r_sphericity_bonded2.884
r_mcbond_it2.697
r_angle_refined_deg2.343
r_rigid_bond_restr1.708
r_angle_other_deg1.247
r_xyhbond_nbd_other0.266
r_symmetry_vdw_refined0.248
r_nbd_refined0.236
r_nbd_other0.189
r_xyhbond_nbd_refined0.189
r_symmetry_vdw_other0.173
r_symmetry_hbond_refined0.171
r_chiral_restr0.105
r_bond_refined_d0.006
r_gen_planes_refined0.005
r_gen_planes_other0.002
r_bond_other_d
r_nbtor_other
r_symmetry_hbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1386
Nucleic Acid Atoms
Solvent Atoms210
Heterogen Atoms46

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement