2O7N
CD11A (LFA1) I-domain complexed with 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 32-ID |
| Synchrotron site | APS |
| Beamline | 32-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-11-07 |
| Detector | MAR CCD 165 mm |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 67.600, 88.400, 71.100 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.550 - 1.750 |
| R-factor | 0.215 |
| Rwork | 0.215 |
| R-free | 0.23400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1lfa |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.500 |
| 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 | 1.810 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.092 | 0.306 |
| Number of reflections | 21828 | |
| <I/σ(I)> | 13 | 4.9 |
| Completeness [%] | 99.4 | 96.1 |
| Redundancy | 7.1 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.9 | 293 | 78% (W/V) SODIUM CITRATE, 3% (V/V) ETHYLENE GLYCOL, 0.1 M SODIUM CITRATE, PH 5.6 (FINAL PH 8.9), VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 8.90 |
