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.