2XWL
Crystal structure of IspD from Mycobacterium smegmatis in complex with CTP and Mg
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2010-02-10 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.330, 72.980, 117.180 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.950 - 1.490 |
R-factor | 0.186 |
Rwork | 0.185 |
R-free | 0.21000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1vgt |
RMSD bond length | 0.008 |
RMSD bond angle | 1.290 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0060) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.500 | 1.570 |
High resolution limit [Å] | 1.490 | 1.490 |
Rmerge | 0.060 | 0.410 |
Number of reflections | 64486 | |
<I/σ(I)> | 18.6 | 5.3 |
Completeness [%] | 99.6 | 99.5 |
Redundancy | 7.6 | 7.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | SITTING-DROP VAPOR-DIFFUSION METHOD AT 293 K. DROPS WITH 300 NANOLITERS PROTEIN SOLUTION (PROTEIN AT 40 MG/ML IN 20 MM BIS-TRIS-PROPANE, PH 6.5, 0.1 M NACL WITH 10 MM CTP AND 10 MM MGCL2) AND 300 NANOLITERS SCREENING/RESERVOIR SOLUTION (10% (W/V) PEG 8000, 20% (V/V) ETHYLENE GLYCOL, 0.03 M EACH OF DIETHYLENEGLYCOL, TRIETHYLENEGLYCOL, TETRAETHYLENEGLYCOL, PENTAETHYLENEGLYCOL AND 0.1 M MES/IMIDAZOLE BUFFERS PH 6.5) |