5DEO

Mycobacterium abscessus NadD in complex with nicotinic acid adenine dinucleotide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-08
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	71.090, 58.438, 109.884
Unit cell angles	90.00, 90.74, 90.00

Refinement procedure

Resolution	71.080 - 2.220
R-factor	0.2365
Rwork	0.234
R-free	0.28150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ymi
RMSD bond length	0.008
RMSD bond angle	1.197
Data reduction software	XDS (VERSION November 3, 2014)
Data scaling software	XSCALE (VERSION November 3, 2014 BUILT=20141118)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.080		2.280
High resolution limit [Å]	2.220	9.930	2.220
Rmerge	0.108	0.025	1.030
Rmeas	0.127	0.030	1.198
Total number of observations	164555
Number of reflections	43720	513	3241
<I/σ(I)>	12.24	40.92	2.23
Completeness [%]	97.3	93.8	98.1
Redundancy	3.8		3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.1M Tris-HCl pH 8.5, 20% PEG6000