5F23
Crystal structure of NH(3)-dependent NAD(+) synthetase Pseudomonas aeruginosa in complex with NAD
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-10-20 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 111.870, 41.190, 64.130 |
Unit cell angles | 90.00, 113.54, 90.00 |
Refinement procedure
Resolution | 49.712 - 1.500 |
R-factor | 0.1404 |
Rwork | 0.138 |
R-free | 0.17990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4xfd apo structure |
RMSD bond length | 0.007 |
RMSD bond angle | 0.899 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX ((dev_2236)) |
Refinement software | PHENIX ((dev_2236)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.540 | |
High resolution limit [Å] | 1.500 | 6.710 | 1.500 |
Rmerge | 0.039 | 0.032 | 0.349 |
Rmeas | 0.040 | 0.033 | 0.386 |
Total number of observations | 432740 | ||
Number of reflections | 42621 | 527 | 2952 |
<I/σ(I)> | 31.81 | 104.3 | 4.44 |
Completeness [%] | 98.5 | 99.1 | 92.2 |
Redundancy | 10.1 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 290 | Morpheus screen, e1: 10% w/v PEG 20 000, 20% v/v PEG MME 550; 30mM of each diethyleneglycol, triethyleneglycol, tetraethyleneglycol, pentaethyleneglycol; 0.1 M MES/imidazole pH 6.5; PsaeA.00025.a.B1.PW37555 at 23.5 mg/ml; 5 h soak with 5mM NAD; cryo: direct; tray 258195e1, puck hml20-1 |