1C3E
NEW INSIGHTS INTO INHIBITOR DESIGN FROM THE CRYSTAL STRUCTURE AND NMR STUDIES OF E. COLI GAR TRANSFORMYLATE IN COMPLEX WITH BETA-GAR AND 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 94 |
| Detector technology | IMAGE PLATE |
| Collection date | 1997-07-10 |
| Detector | MARRESEARCH |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.250, 112.790, 46.960 |
| Unit cell angles | 90.00, 101.50, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.100 |
| R-factor | 0.227 |
| Rwork | 0.227 |
| R-free | 0.26300 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.500 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (0.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.170 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.083 | 0.421 |
| Number of reflections | 23742 | 2338 * |
| <I/σ(I)> | 13 | |
| Completeness [%] | 99.2 | 99.3 |
| Redundancy | 2.9 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 295 | PEG 3350, Imidazole malate, calcium chloride, MPD, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 22.0K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 20 (mg/ml) | |
| 2 | 1 | reservoir | PEG3350 | 18 (%(v/v)) | |
| 3 | 1 | reservoir | imidazole/malate | 0.1 (M) | |
| 4 | 1 | reservoir | 0.15 (M) | ||
| 5 | 1 | reservoir | MPD | 4 (%(v/v)) |
