2ICA
CD11a (LFA1) I-domain complexed with BMS-587101 aka 5-[(5S, 9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro [4.4]non-7-yl]methyl]-3-thiophenecarboxylicacid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-05-01 |
| Detector | RIGAKU |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.300, 63.400, 63.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.010 - 1.560 |
| R-factor | 0.192 |
| Rwork | 0.191 |
| R-free | 0.22300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1LFA CHAIN A |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.200 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.620 |
| High resolution limit [Å] | 1.560 | 1.560 |
| Rmerge | 0.041 | 0.237 |
| Number of reflections | 23466 | |
| <I/σ(I)> | 35.6 | 4.6 |
| Completeness [%] | 98.5 | 86.3 |
| Redundancy | 4 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.9 | 293 | 80% (w/v) sodium citrate, 5% (v/v) glycerol, measured pH 8.9, vapor diffusion, hanging drop, temperature 293K |
