3TZF
Crystal Structure of the Yersinia pestis Dihydropteroate Synthase with Sulfonamide Drug Complex.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97954 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.245, 50.582, 74.988 |
| Unit cell angles | 90.00, 90.80, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.100 |
| R-factor | 0.2015 |
| Rwork | 0.199 |
| R-free | 0.24040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.156 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.140 |
| High resolution limit [Å] | 2.100 | 5.700 | 2.100 |
| Rmerge | 0.074 | 0.023 | 0.399 |
| Number of reflections | 30631 | ||
| <I/σ(I)> | 8.3 | ||
| Completeness [%] | 98.5 | 98.9 | 96.5 |
| Redundancy | 4.8 | 4.9 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG 20,000, MES(pH6.5), pH 6-7, vapor diffusion, sitting drop, temperature 291K |
