5VIR
Crystal structure of probable nicotinate-nucleotide adenylyltransferase from Mycobacterium abscessus in complex with NADP and compound FOL0091
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-03-16 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 63.380, 116.110, 55.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.810 - 1.700 |
R-factor | 0.169 |
Rwork | 0.168 |
R-free | 0.19930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ymi |
RMSD bond length | 0.006 |
RMSD bond angle | 0.810 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.810 | 50.000 | 1.740 |
High resolution limit [Å] | 1.700 | 7.600 | 1.700 |
Rmerge | 0.058 | 0.032 | 0.543 |
Rmeas | 0.063 | 0.035 | 0.593 |
Number of reflections | 45713 | 563 | 3358 |
<I/σ(I)> | 17.72 | 42.3 | 3.12 |
Completeness [%] | 99.6 | 93.8 | 99.9 |
Redundancy | 6.107 | 5.13 | 6.119 |
CC(1/2) | 0.999 | 0.998 | 0.911 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.43 | 290 | MCSG F9 optimization screen D3: 50mM BisTris/HCl pH 6.43, 22.7% pentaerythriol ethoxylate 15/4, 50mM Ammonium sulfate, MyabA.00445.a.A1.PS00938 at 20mg/ml: soaked for 3 days in 2.5ul 50mM BisTris/HCl pH 6.43, 30% pentaerythriol ethoxylate 15/4, 50mM Ammonium sulfate saturated with FOL 0091 from 2.5ul evaporated 50mM methanol stock: cryo: direct: tray 287611 D3: puck OBR5-2. |