4S1O
Structure of Mycobacterium tuberculosis NadD in complex with NADP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-09 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97949 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 66.060, 66.060, 165.210 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.030 - 1.840 |
R-factor | 0.1961 |
Rwork | 0.194 |
R-free | 0.23410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3e27 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.611 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.030 | 47.030 | 1.890 |
High resolution limit [Å] | 1.840 | 8.230 | 1.840 |
Rmerge | 0.090 | 0.048 | 1.016 |
Number of reflections | 37134 | 483 | 2709 |
<I/σ(I)> | 13.57 | 28.88 | 2.29 |
Completeness [%] | 99.9 | 98.4 | 100 |
Redundancy | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.2M magnesium nitrate, 20% PEG3350, pH 7.5, vapor diffusion, hanging drop, temperature 298K |