4JJP
2.06 Angstrom resolution crystal structure of phosphomethylpyrimidine kinase (thiD)from Clostridium difficile 630
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-02-09 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.751, 79.741, 92.863 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.860 - 2.056 |
R-factor | 0.18305 |
Rwork | 0.181 |
R-free | 0.21809 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ub0 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.571 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | BALBES |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.090 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.077 | 0.575 |
Number of reflections | 26751 | |
<I/σ(I)> | 21.7 | 3.1 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 6 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | protein: 3.7 mg/mL crystallization: 30% Jeffamine ED-2001, 0.1 M HEPES pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K |