4WSO

X-ray crystal structure of a nicotinate nucleotide adenylyltransferase from Burkholderia thailandensis bound to NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	C 1 2 1
Unit cell lengths	127.200, 91.320, 60.130
Unit cell angles	90.00, 116.88, 90.00

Refinement procedure

Resolution	37.963 - 2.050
R-factor	0.2032
Rwork	0.201
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k4m
RMSD bond length	0.002
RMSD bond angle	0.678
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX (phenix.refine: dev_1810)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.098	0.026	0.477
Rmeas	0.117	0.031	0.572
Total number of observations	119578
Number of reflections	37482	411	2826
<I/σ(I)>	10.45	36.05	2.87
Completeness [%]	97.0	87.8	99.1
Redundancy	3.19

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	289	JCSG+ C1: 0.1 M sodium phosphate pH 4.2, 0.2 M sodium chloride, 20% PEG 8000; ButhA.00448.a.A1.PS01231 at 20 mg/ml