6NSU

Crystallographic Capture of Quinolinate Synthase (NadA) from Pyrococcus horikoshii in its Substrates and Product-Bound States

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	47.258, 52.298, 53.580
Unit cell angles	90.00, 114.56, 90.00

Refinement procedure

Resolution	48.733 - 2.150
R-factor	0.2142
Rwork	0.210
R-free	0.24770
RMSD bond length	0.002
RMSD bond angle	0.468
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.750	2.190
High resolution limit [Å]	2.150	2.150
Number of reflections	13168
<I/σ(I)>	15.1
Completeness [%]	99.3
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.1 M MES, pH 6.5, 12% PEG 20000, 0.2 mM FAD, 5 mM Aspartate