4A6L
beta-tryptase inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-12-06 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | P 41 |
| Unit cell lengths | 82.234, 82.234, 170.654 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.010 - 2.050 |
| R-factor | 0.1896 |
| Rwork | 0.188 |
| R-free | 0.21130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE STRUCTURE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.720 | 2.150 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Rmerge | 0.070 | 0.290 |
| Number of reflections | 62107 | |
| <I/σ(I)> | 19.1 | 2.2 |
| Completeness [%] | 86.8 | 81.8 |
| Redundancy | 1.9 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5 | PEG 3000 10%, NAACETATE 100 MM PH 5, GLYCEROL 5%, NACL 1.7 M |
