1R22 | pdb_00001r22

Crystal structure of the cyanobacterial metallothionein repressor SmtB (C14S/C61S/C121S mutant) in the Zn2alpha5-form


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5298Na/K phosphate, Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
1.9336.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.448α = 90
b = 124.678β = 90
c = 25.909γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42002-06-30MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-D1.2398, 1.2828, 1.2833APS14-BM-D

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
12.35094.40.06912.6698769318
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)
2.32.3885.70.2714.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-Work (Depositor)R-Free (Depositor)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT2.3509834884144294.410.230150.230150.228780.28962RANDOM35.456
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]
-1.520.760.76
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.262
r_scangle_it5.722
r_scbond_it3.492
r_mcangle_it2.596
r_angle_refined_deg2.175
r_angle_other_deg1.956
r_mcbond_it1.457
r_symmetry_vdw_refined0.267
r_symmetry_vdw_other0.253
r_nbd_other0.246
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.262
r_scangle_it5.722
r_scbond_it3.492
r_mcangle_it2.596
r_angle_refined_deg2.175
r_angle_other_deg1.956
r_mcbond_it1.457
r_symmetry_vdw_refined0.267
r_symmetry_vdw_other0.253
r_nbd_other0.246
r_nbd_refined0.235
r_xyhbond_nbd_refined0.217
r_symmetry_hbond_refined0.173
r_chiral_restr0.144
r_nbtor_other0.097
r_bond_other_d0.036
r_bond_refined_d0.028
r_gen_planes_other0.027
r_gen_planes_refined0.017
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1505
Nucleic Acid Atoms
Solvent Atoms60
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
SOLVEphasing