1VL5

CRYSTAL STRUCTURE OF A PUTATIVE METHYLTRANSFERASE (BH2331) FROM BACILLUS HALODURANS C-125 AT 1.95 A RESOLUTION


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION,SITTING DROP,NANODROP29312% PEG MME 2000, 0.04M Acetic Acid, 0.06M Citrate_Na3 , VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.6453.04

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.006α = 90
b = 87.475β = 100.57
c = 105.236γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315flat mirror2004-05-10MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.979494,0.885567,0.979494SSRLBL11-1

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
11.8549.8393.20.08311.83.69066731.44
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)
11.851.962.90.5231.62.84475

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.9549.837893741911000.17890.177260.20882RANDOM27.757
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]
-1.36-0.292.16-0.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.617
r_dihedral_angle_3_deg12.929
r_dihedral_angle_4_deg12.704
r_scangle_it6.872
r_dihedral_angle_1_deg6.61
r_scbond_it5.361
r_mcangle_it2.963
r_mcbond_it2.459
r_angle_refined_deg1.513
r_angle_other_deg0.808
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.617
r_dihedral_angle_3_deg12.929
r_dihedral_angle_4_deg12.704
r_scangle_it6.872
r_dihedral_angle_1_deg6.61
r_scbond_it5.361
r_mcangle_it2.963
r_mcbond_it2.459
r_angle_refined_deg1.513
r_angle_other_deg0.808
r_mcbond_other0.646
r_symmetry_vdw_other0.229
r_nbd_refined0.209
r_symmetry_hbond_refined0.194
r_nbtor_refined0.187
r_nbd_other0.182
r_xyhbond_nbd_refined0.156
r_chiral_restr0.09
r_nbtor_other0.087
r_symmetry_vdw_refined0.072
r_bond_refined_d0.018
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7186
Nucleic Acid Atoms
Solvent Atoms634
Heterogen Atoms

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
SOLVEphasing
RESOLVEmodel building
REFMACrefinement
CCP4data scaling
RESOLVEphasing