1AQN | pdb_00001aqn

SUBTILISIN MUTANT 8324


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION8.7CRYSTAL WERE GROWN BY VAPOR DIFFUSION OF 10 MG/ML PROTEIN IN 100 MM TRIS-HCL PH 8.7, 40 MM CACL2 AGAINST 20% 2-PROPANOL., vapor diffusion
Crystal Properties
Matthews coefficientSolvent content
2.0439.61

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 MONOCHROMATOR1987-05-20M
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
11.739979.80.063417.32.7185522
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)
1.731.8441.40.31742.92.33

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 MAP1.81021673516735
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_tor29.5
p_special_tor13.3
p_staggered_tor12.2
p_planar_tor3.5
p_scangle_it2.579
p_scbond_it1.797
p_mcangle_it0.982
p_mcbond_it0.6
p_chiral_restr0.217
p_singtor_nbd0.161
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.5
p_special_tor13.3
p_staggered_tor12.2
p_planar_tor3.5
p_scangle_it2.579
p_scbond_it1.797
p_mcangle_it0.982
p_mcbond_it0.6
p_chiral_restr0.217
p_singtor_nbd0.161
p_xyhbond_nbd0.141
p_multtor_nbd0.138
p_planar_d0.039
p_angle_d0.029
p_bond_d0.019
p_plane_restr0.019
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1947
Nucleic Acid Atoms
Solvent Atoms206
Heterogen Atoms4

Software

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