5DEO
Mycobacterium abscessus NadD in complex with nicotinic acid adenine dinucleotide
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 | 2015-06-08 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 71.090, 58.438, 109.884 |
Unit cell angles | 90.00, 90.74, 90.00 |
Refinement procedure
Resolution | 71.080 - 2.220 |
R-factor | 0.2365 |
Rwork | 0.234 |
R-free | 0.28150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ymi |
RMSD bond length | 0.008 |
RMSD bond angle | 1.197 |
Data reduction software | XDS (VERSION November 3, 2014) |
Data scaling software | XSCALE (VERSION November 3, 2014 BUILT=20141118) |
Phasing software | PHASER (2.5.7) |
Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 71.080 | 2.280 | |
High resolution limit [Å] | 2.220 | 9.930 | 2.220 |
Rmerge | 0.108 | 0.025 | 1.030 |
Rmeas | 0.127 | 0.030 | 1.198 |
Total number of observations | 164555 | ||
Number of reflections | 43720 | 513 | 3241 |
<I/σ(I)> | 12.24 | 40.92 | 2.23 |
Completeness [%] | 97.3 | 93.8 | 98.1 |
Redundancy | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 0.1M Tris-HCl pH 8.5, 20% PEG6000 |