2V00
X-ray crystal structure of endothiapepsin complexed with compound 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-11-21 |
| Detector | MARRESEARCH |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.494, 73.556, 53.438 |
| Unit cell angles | 90.00, 110.27, 90.00 |
Refinement procedure
| Resolution | 50.130 - 1.550 |
| R-factor | 0.17 |
| Rwork | 0.167 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1gvu |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.310 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.130 | 1.590 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.050 | 0.190 |
| Number of reflections | 47864 | |
| <I/σ(I)> | 9.4 | 3.7 |
| Completeness [%] | 99.1 | 98.8 |
| Redundancy | 3.9 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.5 | pH 4.5 |
