1AK9 | pdb_00001ak9

SUBTILISIN MUTANT 8321


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION9CRYSTAL WERE GROWN BY VAPOR DIFFUSION OF 10 MG/ML PROTEIN IN 50 MM GLYCINE PH 9.0 (1 MM EDTA, 25 MM CACL2 OF 50 MM KCL) AGAINST 2-PROPANOL OR ACETONE., vapor diffusion
Crystal Properties
Matthews coefficientSolvent content
2.0339.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.64α = 90
b = 79.45β = 114.53
c = 37.26γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray290AREA DETECTORSIEMENSHUBER MONOCHROMATOR1987-04-22M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEELLIOTT GX-21

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
11.751078.60.054816.92.7172272
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)
1.751.8655.90.32341.4

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Work (Depositor)R-Free (Depositor)Mean Isotropic B
X-RAY DIFFRACTIONDIFFERENCE MAP1.810231520142320.148
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_tor29.4
p_staggered_tor12.4
p_planar_tor3.5
p_scangle_it2.551
p_scbond_it1.757
p_mcangle_it1.009
p_mcbond_it0.615
p_chiral_restr0.203
p_singtor_nbd0.162
p_xyhbond_nbd0.145
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.4
p_staggered_tor12.4
p_planar_tor3.5
p_scangle_it2.551
p_scbond_it1.757
p_mcangle_it1.009
p_mcbond_it0.615
p_chiral_restr0.203
p_singtor_nbd0.162
p_xyhbond_nbd0.145
p_multtor_nbd0.134
p_planar_d0.04
p_angle_d0.03
p_bond_d0.02
p_plane_restr0.02
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1950
Nucleic Acid Atoms
Solvent Atoms198
Heterogen Atoms11

Software

Software
Software NamePurpose
XENGENdata collection
XENGENdata reduction
PROLSQ/PROFFTmodel building
PROFFTrefinement
PROLSQrefinement
XENGENdata scaling