2XWN
Crystal structure of IspD from Mycobacterium tuberculosis in complex with CTP and Mg
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2010-06-13 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.060, 82.250, 133.240 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.830 - 2.900 |
R-factor | 0.21065 |
Rwork | 0.208 |
R-free | 0.25337 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.344 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0060) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.000 | 2.980 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.130 | 0.490 |
Number of reflections | 11201 | |
<I/σ(I)> | 16.2 | 4 |
Completeness [%] | 99.2 | 98.9 |
Redundancy | 7.1 | 7.3 |
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 10 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 20, 000, 20% (V/V) MONOMETHYL ETHER PEG 550, 0.03 M CACL2, 0.03M MGCL2, AND 0.1 M BICINE/TRIZMA BASE, PH 8.5) |