2USN

CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-141803


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7HANGING DROP VAPOR DIFFUSION., pH 7.0, vapor diffusion - hanging drop
Crystal Properties
Matthews coefficientSolvent content
2.4649.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.89α = 90
b = 70.89β = 90
c = 189.11γ = 120
Symmetry
Space GroupH 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293AREA DETECTORSIEMENS1996-04-29M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODESIEMENS

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
12.220880.08684.5285661
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)
2.22.33770.1924.3

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTPROTEIN COMPONENT OF STROMELYSIN-1 MODEL WITH OTHER INHIBITOR (1USN)2.21028429820.1720.17219.11
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_tor21.7
p_staggered_tor10.1
p_planar_tor3.2
p_scangle_it1.998
p_scbond_it1.33
p_mcangle_it1.255
p_mcbond_it0.748
p_chiral_restr0.254
p_xyhbond_nbd0.25
p_multtor_nbd0.207
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor21.7
p_staggered_tor10.1
p_planar_tor3.2
p_scangle_it1.998
p_scbond_it1.33
p_mcangle_it1.255
p_mcbond_it0.748
p_chiral_restr0.254
p_xyhbond_nbd0.25
p_multtor_nbd0.207
p_singtor_nbd0.18
p_planar_d0.035
p_angle_d0.032
p_plane_restr0.022
p_bond_d0.015
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 Atoms1312
Nucleic Acid Atoms
Solvent Atoms84
Heterogen Atoms34

Software

Software
Software NamePurpose
X-PLORmodel building
PROFFTrefinement
X-PLORrefinement
XENGENdata reduction
XENGENdata scaling
X-PLORphasing