5Z9N
S.aureus GyrB ATPase domain in complex with 4,6-dichloro-2-(methylthio)pyrimidine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-01-23 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 42 21 2 |
Unit cell lengths | 97.684, 97.684, 54.406 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 69.170 - 2.540 |
R-factor | 0.20591 |
Rwork | 0.205 |
R-free | 0.23172 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4duh |
RMSD bond length | 0.008 |
RMSD bond angle | 1.286 |
Data reduction software | HKL-2000 |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 97.690 | 2.640 |
High resolution limit [Å] | 2.540 | 2.550 |
Rmerge | 0.123 | 0.467 |
Number of reflections | 9100 | 876 |
<I/σ(I)> | 42.5 | 10.6 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 11.6 | 11.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1M MES pH 6.0, 2.5M MgSO4, 8mM Tris-(2-carboxyethyl)phosphine (TECP) |