1CQW
NAI COCRYSTALLISED WITH HALOALKANE DEHALOGENASE FROM A RHODOCOCCUS SPECIES
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X8C |
| Synchrotron site | NSLS |
| Beamline | X8C |
| Temperature [K] | 110 |
| Detector technology | AREA DETECTOR |
| Collection date | 1997-11 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 92.550, 79.230, 42.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 12.900 - 1.500 |
| R-factor | 0.175 * |
| Rwork | 0.176 |
| R-free | 0.18700 * |
| RMSD bond length | 0.006 * |
| RMSD bond angle | 22.000 * |
| Data reduction software | DENZO |
| Data scaling software | CCP4 ((AGROVATA) |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 12.900 | 1.570 |
| High resolution limit [Å] | 1.500 | 1.490 |
| Rmerge | 0.046 * | 0.154 |
| Total number of observations | 222118 * | |
| Number of reflections | 47965 | |
| <I/σ(I)> | 10.6 | |
| Completeness [%] | 93.1 | 75.6 * |
| Redundancy | 4.2 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 * | 8 * | 20-25% PEG 1.5K, 0.1M MES pH 5.5 0.3M NaAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 281K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 5 (mg/ml) | |
| 2 | 1 | drop | Tris-SO4 | 10 (mM) | |
| 3 | 1 | drop | EDTA | 1 (mM) | |
| 4 | 1 | drop | ammonium sulfate | 150 (mM) | |
| 5 | 1 | reservoir | PEG1500 | 25 (%) | |
| 6 | 1 | reservoir | MES | 0.1 (M) | |
| 7 | 1 | reservoir | sodium acetate | 0.3 (M) |
