2W6C
ACHE IN COMPLEX WITH A BIS-(-)-NOR-MEPTAZINOL DERIVATIVE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-11-05 |
| Detector | ADSC CCD |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 112.172, 112.172, 137.568 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.680 - 2.690 |
| R-factor | 0.188 |
| Rwork | 0.185 |
| R-free | 0.23500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | LOCAL MODEL DERIVED FROM PDB ENTRY 1EA5 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.112 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.4.0067) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.680 | 2.800 |
| High resolution limit [Å] | 2.690 | 2.700 |
| Rmerge | 0.120 | 0.050 |
| Number of reflections | 26745 | |
| <I/σ(I)> | 17.5 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7.4 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | PROTEIN WAS CRYSTALLIZED FROM 40% PEG 200, 150 MM MES, PH 7.4, AND CRYSTALS WERE SOAKED IN 1 MM OF INHIBITOR SOLUTION |
