8CXA
Crystal Structure of 3-oxoacyl-[acyl-carrier-protein] reductase from Mycobacterium smegmatis with bound NAD
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 | 2022-04-08 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 60.860, 128.780, 60.900 |
Unit cell angles | 90.00, 96.03, 90.00 |
Refinement procedure
Resolution | 45.250 - 1.650 |
R-factor | 0.1578 |
Rwork | 0.157 |
R-free | 0.18220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ew8 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.250 | 45.250 | 1.690 |
High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
Rmerge | 0.040 | 0.022 | 0.413 |
Rmeas | 0.047 | 0.027 | 0.515 |
Total number of observations | 344196 | ||
Number of reflections | 110664 | 1193 | 8034 |
<I/σ(I)> | 15.41 | 38.92 | 2.18 |
Completeness [%] | 99.1 | 92.8 | 96.7 |
Redundancy | 3.11 | 3.168 | 2.693 |
CC(1/2) | 0.999 | 0.998 | 0.858 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 290 | Protein at 28.58 mg/mL was mixed 1:1 (0.4 uL protein and 0.4 uL precipitant) with 12.5% w/v PEG 1000, 12.5% w/v PEG3350, 12.5% v/v MPD, 0.03M magnesium chloride, 0.03M calcium chloride, and 0.1M MOPS/HEPES-Na pH 7.5 (Morpheus A8). Tray: 320494. Cryo: Direct. Puck: ndu6-9 |