5F03
TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-12-01 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 78.340, 78.340, 165.950 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 67.880 - 1.940 |
| R-factor | 0.15726 |
| Rwork | 0.155 |
| R-free | 0.20026 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in-house structure |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.442 |
| Data reduction software | XDS |
| Data scaling software | XPREP |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.3.0008) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.880 | 2.060 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.096 | 0.249 |
| Number of reflections | 43956 | |
| <I/σ(I)> | 0.0103 | 4.78 |
| Completeness [%] | 98.8 | 93.2 |
| Redundancy | 5.4 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 20% PEG 10000, 0.1 M HEPES |
