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 |