2ORP
Murine inducible nitric oxide synthase oxygenase domain (delta 114) 2-[4-(2-Imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-isobutyryl-piperazin-2-yl]-N-[2-(4-methoxy-phenyl)-ethyl]-acetamide complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 1998-04-09 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.08 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.230, 73.750, 93.560 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.750 - 1.970 |
Rwork | 0.217 |
R-free | 0.25200 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1nos |
RMSD bond length | 0.007 |
RMSD bond angle | 0.900 |
Data reduction software | MOSFLM |
Data scaling software | CCP4 ((SCALA)) |
Phasing software | X-PLOR |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.750 | 2.080 |
High resolution limit [Å] | 1.970 | 1.970 |
Rmerge | 0.090 | 0.289 |
Number of reflections | 21034 | |
<I/σ(I)> | 5.4 | 2.5 |
Completeness [%] | 95.3 | 95.3 |
Redundancy | 3.6 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 308 | CRYSTALS OF MURINE DELTA114 INOS WERE PREPARED IN THE PRESENCE OF IMIDAZOLE FOLLOWING THE PROCEDURES OF CRANE ET AL. (REFERENCE 1) AS FOLLOWS: THE 6 UL CRYSTALLIZATION DROPS CONTAINED 20 MG/ML MURINE DELTA114 INOS, 20 MM HEPES PH 7.6, 5 % GLYCEROL, 0.5 MM DTT, 6.8 % PEG-3350, 60 MM NA2SO3, AND 50 MM IMIDAZOLE/ MALATE BUFFER PH 4.7 WERE PLACED OVER A 1 ML RESERVOIR CONTAINING 13.6 % PEG-3350, 120 MM NA2SO3, AND 100 MM IMIDAZOLE/MALATE BUFFER PH 4.7. THESE CRYSTALS WERE SOAKED FOR 25 HOURS IN 5 UM 2-[4-(2-Imidazol-1-yl-6- methyl-pyrimidin-4-yl)-1-isobutyryl-piperazin-2-yl]-N- [2-(4-methoxy-phenyl)-ethyl]-acetamide, 14 % PEG-3350, 1 MM NAN3, 50 MM MES PH 6.5 AND 50 MM NA2SO3. THE, pH 4.70, VAPOR DIFFUSION, HANGING DROP, temperature 308K |