3NN7
Crystal structure of Thermolysin in complex with 2-bromoacetate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-10-14 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 92.947, 92.947, 129.951 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 10.000 - 2.050 |
R-factor | 0.173 |
Rwork | 0.173 |
R-free | 0.25400 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2a7g |
RMSD bond length | 0.005 |
RMSD bond angle | 0.022 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | 2.090 |
High resolution limit [Å] | 2.050 | 2.050 |
Number of reflections | 20506 | |
<I/σ(I)> | 18.3 | 3.1 |
Completeness [%] | 95.6 | 94.4 |
Redundancy | 4.9 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 288 | 50 mM Tris/HCl, 50 % DMSO, 1.8 M CsCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 288K |