2BH8

Combinatorial Protein 1b11


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.60.2 M NACL, 0.05 M MES PH5.6, 2.5 M (NH4)2SO4, pH 5.60
Crystal Properties
Matthews coefficientSolvent content
2.244

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 101.09α = 90
b = 101.09β = 90
c = 76.116γ = 90
Symmetry
Space GroupI 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTORROIDAL MIRROR2001-02-16MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
11.96099.90.0819.264.815820
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)
11.9299.90.363.293.5

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 DIFFRACTIONMADTHROUGHOUT1.960.814490131699.70.1970.1920.251RANDOM25.5
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]
0.740.74-1.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.603
r_dihedral_angle_4_deg21.655
r_dihedral_angle_3_deg14.263
r_dihedral_angle_1_deg6.497
r_scangle_it4.425
r_scbond_it2.977
r_mcangle_it1.994
r_angle_refined_deg1.656
r_mcbond_it1.352
r_angle_other_deg0.834
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.603
r_dihedral_angle_4_deg21.655
r_dihedral_angle_3_deg14.263
r_dihedral_angle_1_deg6.497
r_scangle_it4.425
r_scbond_it2.977
r_mcangle_it1.994
r_angle_refined_deg1.656
r_mcbond_it1.352
r_angle_other_deg0.834
r_symmetry_hbond_refined0.335
r_nbd_refined0.244
r_symmetry_vdw_other0.232
r_symmetry_vdw_refined0.217
r_xyhbond_nbd_refined0.212
r_nbd_other0.199
r_nbtor_refined0.186
r_chiral_restr0.107
r_nbtor_other0.094
r_bond_refined_d0.018
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1259
Nucleic Acid Atoms
Solvent Atoms144
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
CCP4phasing
SHARPphasing
SnBphasing