5KTS

Crystal structure of Pyrococcus horikoshii quinolinate synthase (NadA) with bound citraconate and Fe4S4 cluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-18
Detector	ADSC QUANTUM 270
Wavelength(s)	0.91810
Spacegroup name	P 1 21 1
Unit cell lengths	47.293, 52.476, 55.588
Unit cell angles	90.00, 111.86, 90.00

Refinement procedure

Resolution	21.947 - 1.340
R-factor	0.1508
Rwork	0.149
R-free	0.18740
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ktn
RMSD bond length	0.011
RMSD bond angle	1.801
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((1.10_2155: 000))
Refinement software	PHENIX ((1.10_2155: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.000	1.390
High resolution limit [Å]	1.340	1.340
Rmerge	0.077	0.421
Number of reflections	55357
<I/σ(I)>	12.8	2.7
Completeness [%]	97.3	86.8
Redundancy	3.3	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	210 mM ammonium chloride, 8 - 15% (w/v) polyethylene glycol 4000, and 40 mM HEPES, pH 5.5 - 7.5. Citraconic acid, pH 6.0, was added to the cryopreservation solution to a final concentration of 7 mM