1XKA
FACTOR XA COMPLEXED WITH A SYNTHETIC INHIBITOR FX-2212A,(2S)-(3'-AMIDINO-3-BIPHENYLYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID
Experimental procedure
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12B |
| Synchrotron site | NSLS |
| Beamline | X12B |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1996-11-09 |
| Detector | MAR scanner 300 mm plate |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.500, 65.800, 81.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.300 |
| R-factor | 0.196 |
| Rwork | 0.196 |
| R-free | 0.28700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hcg |
| RMSD bond length | 0.007 |
| RMSD bond angle | 27.400 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | X-PLOR (3.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.400 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.085 | 0.135 |
| Total number of observations | 46925 * | |
| Number of reflections | 14542 | |
| <I/σ(I)> | 15.7 | 9.2 |
| Completeness [%] | 96.2 | 95.2 |
| Redundancy | 3.1 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 5.5 | pH 5.5 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | Des[1-44] Factor Xa | 5 (mg/ml) | |
| 2 | 1 | drop | EX-2212 | 1 (mM) | |
| 3 | 1 | reservoir | PEG3350 | 10 (%) | |
| 4 | 1 | reservoir | maleate-imidazole | 50 (mM) | |
| 5 | 1 | reservoir | sodium acetate | 250 (mM) | |
| 6 | 1 | reservoir | 4 (mM) |
