1VPQ

CRYSTAL STRUCTURE OF a DUF72 family protein (TM1631) FROM THERMOTOGA MARITIMA MSB8 AT 2.20 A RESOLUTION


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION,SITTING DROP,NANODROP9.52771.26M (NH4)2SO4, 0.2M NaCl 0.1M CHES pH9.5 , VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
2VAPOR DIFFUSION,SITTING DROP,NANODROP8.32770.2M K3Citrate, 20.0% PEG-3350, No Buffer pH 8.3, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.244.02
2.2845.59

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.286α = 90
b = 136.238β = 90
c = 80.461γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315flat mirror2002-02-07MSINGLE WAVELENGTH
21x-ray100CCDAPSRosenbaum-Rock vertical focusing mirror2003-11-15MMAD
1,21
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-1SSRLBL11-1
2SYNCHROTRONAPS BEAMLINE 19-BM0.98036, 0.98014, 0.96427APS19-BM

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
1,22.249.6388.40.09510.53.21337837.6
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)
1,22.22.2667.30.42.82.2736

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 DIFFRACTIONMAD + MOLECULAR REPLACEMENTTHROUGHOUT2.249.631272265687.610.208720.206020.26256RANDOM29.804
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]
3.77-2.85-0.92
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.379
r_dihedral_angle_4_deg19.712
r_dihedral_angle_3_deg14.154
r_dihedral_angle_1_deg5.854
r_scangle_it1.302
r_angle_refined_deg1.05
r_scbond_it0.896
r_angle_other_deg0.739
r_mcangle_it0.604
r_mcbond_it0.526
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.379
r_dihedral_angle_4_deg19.712
r_dihedral_angle_3_deg14.154
r_dihedral_angle_1_deg5.854
r_scangle_it1.302
r_angle_refined_deg1.05
r_scbond_it0.896
r_angle_other_deg0.739
r_mcangle_it0.604
r_mcbond_it0.526
r_symmetry_hbond_refined0.303
r_nbd_refined0.189
r_nbtor_refined0.189
r_nbd_other0.186
r_xyhbond_nbd_refined0.173
r_symmetry_vdw_other0.173
r_symmetry_vdw_refined0.152
r_nbtor_other0.082
r_chiral_restr0.06
r_mcbond_other0.054
r_bond_refined_d0.008
r_bond_other_d0.005
r_gen_planes_refined0.003
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2180
Nucleic Acid Atoms
Solvent Atoms91
Heterogen Atoms15

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
SHARPphasing
REFMACrefinement
CCP4data scaling