2NSD
Enoyl acyl carrier protein reductase InhA in complex with N-(4-methylbenzoyl)-4-benzylpiperidine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-03-30 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.11590 |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 91.263, 91.327, 184.259 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.000 - 1.900 |
R-factor | 0.236 |
Rwork | 0.236 |
R-free | 0.25900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p45 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.700 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.000 | 2.020 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.050 | 0.696 |
Number of reflections | 60907 | |
<I/σ(I)> | 24.2 | 1.6 |
Completeness [%] | 90.9 | 90.9 |
Redundancy | 4.3 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 8% MPD, 50mM Sodium citrate pH 6.5, 100mM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |