3QH1
Structure of Thermolysin in complex with N-benzyloxycarbonyl-L-aspartic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12C |
Synchrotron site | NSLS |
Beamline | X12C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-06-03 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.075 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 92.503, 92.503, 130.102 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 34.110 - 1.550 |
R-factor | 0.11509 |
Rwork | 0.113 |
R-free | 0.15033 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8tln |
RMSD bond length | 0.019 |
RMSD bond angle | 1.642 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 100.000 |
High resolution limit [Å] | 1.550 |
Rmerge | 0.087 |
Number of reflections | 48259 |
<I/σ(I)> | 27.1 |
Completeness [%] | 100.0 |
Redundancy | 19.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | THERMOLYSIN WAS DISSOLVED IN 30% DMSO, 36mM TRIS/HCl, 1M CALCIUM ACETATE pH 6.3 AT 100MG/ML, VAPOR DIFFUSION, SITTING DROP, temperature 298K |