3N2E
Crystal structure of Helicobactor pylori shikimate kinase in complex with NSC162535
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL12B2 |
Synchrotron site | SPring-8 |
Beamline | BL12B2 |
Temperature [K] | 193 |
Detector technology | CCD |
Collection date | 2010-04-10 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 193.910, 71.791, 47.626 |
Unit cell angles | 90.00, 91.96, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.530 |
R-factor | 0.21933 |
Rwork | 0.217 |
R-free | 0.26309 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zuh |
RMSD bond length | 0.022 |
RMSD bond angle | 2.018 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.620 |
High resolution limit [Å] | 2.530 | 2.530 |
Rmerge | 0.053 | 0.305 |
Number of reflections | 21900 | |
<I/σ(I)> | 26.88 | 4.33 |
Completeness [%] | 99.7 | 98.3 |
Redundancy | 5.1 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 293 | 0.1M sodium HEPES, 1.2M potassium sodium tartrate tetrahydrate, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |