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 |