7U0O
Crystal structure of an enoyl-[acyl-carrier-protein] reductase InhA from Mycobacterium fortuitum bound to NAD and NITD-916
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2022-02-10 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.97872 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 79.300, 101.540, 76.480 |
Unit cell angles | 90.00, 114.36, 90.00 |
Refinement procedure
Resolution | 39.380 - 2.050 |
R-factor | 0.2073 |
Rwork | 0.205 |
R-free | 0.24730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7k73 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX (1.20_4438) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.380 | 39.380 | 2.100 |
High resolution limit [Å] | 2.050 | 9.170 | 2.050 |
Rmerge | 0.063 | 0.027 | 0.391 |
Rmeas | 0.074 | 0.033 | 0.462 |
Total number of observations | 123465 | ||
Number of reflections | 34582 | 393 | 2555 |
<I/σ(I)> | 13.32 | 34.75 | 3.3 |
Completeness [%] | 99.6 | 95.2 | 99.8 |
Redundancy | 3.57 | 3.369 | 3.591 |
CC(1/2) | 0.998 | 0.998 | 0.892 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 287 | MyfoA.00170.a.B1.PS38584 at 19 mg/mL with 3.5 mM NAD and 3.5 mM NITD-916 against JCSG+ screen condition A11, 0.2 M ammonium dihydrogen phosphate, 0.1 M Tris pH 8.5, 50% MPD, crystal tracking ID 323553a11, unique puck ID jrh6-3 |