4KQX

Mutant Slackia exigua KARI DDV in complex with NAD and an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	49.985, 105.346, 122.357
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.830 - 1.800
R-factor	0.20396
Rwork	0.201
R-free	0.25202
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kqw
RMSD bond length	0.021
RMSD bond angle	2.108
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.833	79.833	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.118	0.028	0.711
Number of reflections	59961
<I/σ(I)>	6.2
Completeness [%]	98.9	97.2	99.5
Redundancy	3.3	3.2	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	297	Unbuffered 0.1 M potassium thiocyanate solution with 30% w/v polyethylene glycol monomethyl ether 2000, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 297K