3QGO
Structure of Thermolysin in complex with L-Phenylalanine methylester
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12B |
| Synchrotron site | NSLS |
| Beamline | X12B |
| 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 | 93.066, 93.066, 128.171 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.300 - 1.450 |
| R-factor | 0.11223 |
| Rwork | 0.111 |
| R-free | 0.14200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8tln |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.732 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.000 | 1.480 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.092 | |
| Number of reflections | 58204 | |
| <I/σ(I)> | 54.4 | 4.6 |
| Completeness [%] | 99.5 | 98.7 |
| Redundancy | 23.3 | 22.9 |
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. Crystals were grown against a well solution containing water, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
