4YMI

Crystal structure of probable nicotinate-nucleotide adenylyltransferase from Mycobacterium abcessus in complex with NADP

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	2015-02-25
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 21 21 2
Unit cell lengths	63.290, 115.240, 56.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.810 - 1.700
R-factor	0.1689
Rwork	0.166
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e27 chain B
RMSD bond length	0.007
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: dev_1977))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.051	0.017	0.539
Rmeas	0.058	0.020	0.631
Total number of observations	185695
Number of reflections	46195	563	3350
<I/σ(I)>	18.66	54.3	2.63
Completeness [%]	99.7	92.4	99.9
Redundancy	4		3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	MCSG1 screen, h1: 200mM Ammonium fluoride, 20% PEG 3350; MyavA.00448.a.A1.PS00938 at 20mg/ml with 3mM NAAP; cryo: 20% EG in 2 steps; tray 261031h1, puck nip6-3, degraded NAAP modeled as ADE