Mass: 18.015 Da / Num. of mol.: 99 / Source method: isolated from a natural source / Formula: H2O
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Details
Compound details
THE ACTIVE SITE CLEFT OF THERMOLYSIN CONTAINS AT LEAST FOUR SUBSITES S1, S1(PRIME), S2, AND S2(PRIME).
Nonpolymer details
THE ORIENTATION OF ISOPROPANOL IPA 1003 IS TENTATIVE. ALTHOUGH THE DENSITY FOR IPA 1003 IS STRONG, ...THE ORIENTATION OF ISOPROPANOL IPA 1003 IS TENTATIVE. ALTHOUGH THE DENSITY FOR IPA 1003 IS STRONG, THE ORIENTATION OF THE MOLECULE WITHIN THE DENSITY IS AMBIGUOUS.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.37 Å3/Da / Density % sol: 48.11 %
Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: May 1, 1997
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 2.2→30 Å / Num. obs: 16875 / % possible obs: 97 % / Redundancy: 5.8 % / Rmerge(I) obs: 0.108 / Net I/σ(I): 5.4
Reflection shell
Resolution: 2.2→2.35 Å / Redundancy: 5.9 % / Rmerge(I) obs: 0.363 / Mean I/σ(I) obs: 2.1 / % possible all: 95
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Processing
Software
Name
Classification
REFMAC
refinement
DENZO
datareduction
CCP4
datascaling
Refinement
Method to determine structure: OTHER / Resolution: 2.2→30 Å / SU B: 5.5 / SU ML: 0.14 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.27 / ESU R Free: 0.2 Details: THIS ENTRY FORMS PART OF A SERIES OF STRUCTURES GENERATED FROM SOAKING CRYSTALS OF THERMOLYSIN IN ISOPROPANOL. AT THIS CONCENTRATION (100% ISOPROPANOL) ELEVEN MOLECULES OF ISOPROPANOL ARE ...Details: THIS ENTRY FORMS PART OF A SERIES OF STRUCTURES GENERATED FROM SOAKING CRYSTALS OF THERMOLYSIN IN ISOPROPANOL. AT THIS CONCENTRATION (100% ISOPROPANOL) ELEVEN MOLECULES OF ISOPROPANOL ARE PROTEIN BOUND. IPA 1001, 1005, 1008, AND 1009 ARE LOCATED IN THE S1(PRIME), S2, S1, AND S2(PRIME) SUBSITES, RESPECTIVELY.
Rfactor
Num. reflection
% reflection
Rfree
0.223
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5 %
Rwork
0.171
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-
obs
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16875
97 %
Displacement parameters
Biso mean: 31.67 Å2 / Baniso 23: 0 Å2
Refinement step
Cycle: LAST / Resolution: 2.2→30 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2461
0
9
143
2613
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
p_bond_d
0.016
0.02
X-RAY DIFFRACTION
p_angle_d
0.041
0.04
X-RAY DIFFRACTION
p_angle_deg
X-RAY DIFFRACTION
p_planar_d
0.047
0.05
X-RAY DIFFRACTION
p_hb_or_metal_coord
X-RAY DIFFRACTION
p_mcbond_it
3.482
3
X-RAY DIFFRACTION
p_mcangle_it
4.123
5
X-RAY DIFFRACTION
p_scbond_it
6.72
5
X-RAY DIFFRACTION
p_scangle_it
8.012
10
X-RAY DIFFRACTION
p_plane_restr
X-RAY DIFFRACTION
p_chiral_restr
0.143
0.15
X-RAY DIFFRACTION
p_singtor_nbd
0.187
0.3
X-RAY DIFFRACTION
p_multtor_nbd
0.338
0.3
X-RAY DIFFRACTION
p_xhyhbond_nbd
X-RAY DIFFRACTION
p_xyhbond_nbd
0.15
0.3
X-RAY DIFFRACTION
p_planar_tor
4.7
7
X-RAY DIFFRACTION
p_staggered_tor
15.8
15
X-RAY DIFFRACTION
p_orthonormal_tor
X-RAY DIFFRACTION
p_transverse_tor
21.7
20
X-RAY DIFFRACTION
p_special_tor
+
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