2B1I
crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2004-11-11 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.99997 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.000, 106.500, 101.000 |
| Unit cell angles | 90.00, 91.50, 90.00 |
Refinement procedure
| Resolution | 38.070 - 2.020 |
| R-factor | 0.199 |
| Rwork | 0.198 |
| R-free | 0.24900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1g8m |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.471 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.090 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Number of reflections | 75375 | |
| <I/σ(I)> | 24.8 | 2.8 |
| Completeness [%] | 97.1 | 91.5 |
| Redundancy | 2.5 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 295 | PEG 8000, imidazole, DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
