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 |