1B21 | pdb_00001b21

DELETION OF A BURIED SALT BRIDGE IN BARNASE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5DROP: 8-12 MG/ML PROTEIN 6 MM ZNSO4 0.6 M (NH4)2SO4 WELL: 2.58-2.73 M AMMONIUM PHOSPHATE BUFFER, PH 7.5 1-2 MM ZNSO4 0.15-0.30 M (NH4)2SO4 5-10 MM NH4OH
Crystal Properties
Matthews coefficientSolvent content
2.1142

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.78α = 90
b = 57.78β = 90
c = 81.42γ = 120
Symmetry
Space GroupP 32

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHSUPER DOUBLE MIRRORS1997-05-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEELLIOTT GX-13

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
12.0121.3291.40.06710.061.81852612.67
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)
2.012.1259.30.1445.11.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)Mean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT2191699391.40.1880.180.2680.2519.3
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor17.7
p_staggered_tor16.8
p_planar_tor3.3
p_mcangle_it1.369
p_scangle_it1.238
p_mcbond_it0.821
p_scbond_it0.79
p_multtor_nbd0.235
p_singtor_nbd0.17
p_xyhbond_nbd0.149
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor17.7
p_staggered_tor16.8
p_planar_tor3.3
p_mcangle_it1.369
p_scangle_it1.238
p_mcbond_it0.821
p_scbond_it0.79
p_multtor_nbd0.235
p_singtor_nbd0.17
p_xyhbond_nbd0.149
p_chiral_restr0.084
p_angle_d0.022
p_planar_d0.019
p_bond_d0.006
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2590
Nucleic Acid Atoms
Solvent Atoms339
Heterogen Atoms1

Software

Software
Software NamePurpose
X-PLORmodel building
REFMACrefinement
iMOSFLMdata reduction
CCP4data scaling
X-PLORphasing