1O50 | pdb_00001o50

Crystal structure of a cbs domain-containing protein (tm0935) from thermotoga maritima at 1.87 A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION,SITTING DROP,NANODROP6277crystal 1: 20% PEG-6000, 0.1M MES pH 6.0, 1M LiCl, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
2VAPOR DIFFUSION,SITTING DROP,NANODROP6.6277crystal 2: 0.2M ammonium formate, 20% PEG-3350, pH 6.6, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.169α = 90
b = 45.169β = 90
c = 177.196γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315flat mirror2001-06-03MSINGLE WAVELENGTH
21x-ray100CCDADSC QUANTUM 315flat mirror2002-12-12MMAD
1,21
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-1SSRLBL9-1
2SYNCHROTRONSSRL BEAMLINE BL11-10.97932, 0.90497SSRLBL11-1

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
1,21.8331.63990.07210.53.2169631696332.45
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)
1,21.831.8890.60.621.73.11130

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 DIFFRACTIONMADTHROUGHOUT1.8731.431516181399.410.194350.191130.20.254950.26RANDOM32.331
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]
-0.17-0.170.34
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.217
r_dihedral_angle_3_deg13.825
r_dihedral_angle_4_deg8.069
r_dihedral_angle_1_deg5.331
r_scangle_it3.409
r_scbond_it2.123
r_angle_refined_deg1.549
r_mcangle_it1.372
r_angle_other_deg0.882
r_mcbond_it0.799
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.217
r_dihedral_angle_3_deg13.825
r_dihedral_angle_4_deg8.069
r_dihedral_angle_1_deg5.331
r_scangle_it3.409
r_scbond_it2.123
r_angle_refined_deg1.549
r_mcangle_it1.372
r_angle_other_deg0.882
r_mcbond_it0.799
r_symmetry_vdw_other0.253
r_nbd_other0.233
r_xyhbond_nbd_refined0.222
r_nbd_refined0.208
r_symmetry_hbond_refined0.115
r_symmetry_vdw_refined0.106
r_chiral_restr0.1
r_nbtor_other0.085
r_bond_refined_d0.018
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1124
Nucleic Acid Atoms
Solvent Atoms214
Heterogen Atoms

Software

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