5DB4

Mycobacterium abscessus NadD in complex with Mg-ATP, space group I41

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	2015-04-18
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	I 41
Unit cell lengths	67.098, 67.098, 229.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.380 - 2.280
R-factor	0.1961
Rwork	0.193
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ymi
RMSD bond length	0.009
RMSD bond angle	1.279
Data reduction software	XDS (November 3, 2014)
Data scaling software	XSCALE (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]	57.380		2.340
High resolution limit [Å]	2.280	10.200	2.280
Rmerge	0.067	0.026	1.040
Rmeas	0.075	0.029	1.155
Total number of observations	118283
Number of reflections	22829	262	1697
<I/σ(I)>	16.8	52.22	1.69
Completeness [%]	99.1	98.1	98.7
Redundancy	5.2		5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	298	0.02M HEPES pH 7.6, 14% PEG3350, 0.002M Mg-ATP