3Q80
Structure of Mtb 2-C-methyl-D-erythritol 4-phosphate cytidyltransferase (IspD) Complexed with CDP-ME
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-08-11 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.581, 92.668, 146.421 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.796 - 2.000 |
R-factor | 0.167 |
Rwork | 0.165 |
R-free | 0.20180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1i52 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.126 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
Rmerge | 0.054 | 0.046 | 0.263 |
Number of reflections | 36096 | ||
<I/σ(I)> | 31.1 | 36.67 | 4.24 |
Completeness [%] | 91.7 | 96.7 | 60.5 |
Redundancy | 4.1 | 4.6 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 0.2M MgCl2, 0.1M Tris 8.5, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K |