1CI7
TERNARY COMPLEX OF THYMIDYLATE SYNTHASE FROM PNEUMOCYSTIS CARINII
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 | 1993-03-15 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 66.160, 178.760, 54.050 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.600 |
| R-factor | 0.216 * |
| Rwork | 0.221 |
| R-free | 0.29400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | C. NEOFORMANS TS |
| RMSD bond length | 0.009 * |
| RMSD bond angle | 1.700 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | CNS (0.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.127 * | |
| Total number of observations | 57081 * | |
| Number of reflections | 20517 * | |
| <I/σ(I)> | 5.9 | 2.06 |
| Completeness [%] | 81.2 * | 69.3 |
| Redundancy | 3 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 7.5 * | 100 UM ENZYME, 2 MM DUMP, 2 MM CB3717, 1 MM DTT OVER 14.5 % PEG 8000, 0.25 M ( NH4)2SO4, 5 MM DTT, 0.1 M TRIS, PH 7.4 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | dUMP | 2 (mM) | |
| 2 | 1 | drop | CB3717 | 2 (mM) | |
| 3 | 1 | drop | dithiothreitol | 1 (mM) | |
| 4 | 1 | reservoir | PEG8000 | 12.5 (%) | |
| 5 | 1 | reservoir | ammonium sulfate | 0.2 (M) | |
| 6 | 1 | reservoir | Tris | 100 (mM) | pH7.5 |
| 7 | 1 | reservoir | dithiothreitol | 1 (mM) |
