2IU3
Crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2006-04-14 |
Detector | ADSC CCD |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 387.000, 57.000, 62.100 |
Unit cell angles | 90.00, 98.90, 90.00 |
Refinement procedure
Resolution | 35.200 - 2.900 |
R-factor | 0.215 |
Rwork | 0.215 |
R-free | 0.30000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1g8m |
RMSD bond length | 0.029 |
RMSD bond angle | 2.700 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.000 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.120 | 0.590 |
Number of reflections | 30321 | |
<I/σ(I)> | 12.1 | 1.5 |
Completeness [%] | 98.0 | 93 |
Redundancy | 3.1 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.2 | 20%PEG8000, 0.2 M IMIDAZOLE PH7.2, 5MM DTT, 0.01M HEXAMINECOBALT TRICHLORIDE, pH 7.20 |