2EI8
FACTOR XA IN COMPLEX WITH THE INHIBITOR (1S,2R,4S)-N1-[(5-chloroindol-2-yl)carbonyl]-4-(N,N-dimethylcarbamoyl)-N2-[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]-1,2-cyclohexanediamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-05-30 |
| Detector | RIGAKU RAXIS VII |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.217, 72.190, 79.325 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.100 |
| R-factor | 0.20753 |
| Rwork | 0.205 |
| R-free | 0.25027 |
| Structure solution method | RIGID BODY REFINEMENT |
| Starting model (for MR) | 1fax |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.864 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | REFMAC (5.2.0019) |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.570 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.054 | 0.300 |
| Number of reflections | 19353 | |
| <I/σ(I)> | 13.9 | 3.7 |
| Completeness [%] | 99.6 | 99.9 |
| Redundancy | 3.52 | 3.47 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | vapor diffusion, hanging drop, seeding | 5 | 293 | soaking method at pH 7, pH 5.00, vapor diffusion, hanging drop, seeding, temperature 293K |
