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 |