6F4L

Structure of quinolinate synthase with inhibitor-derived quinolinate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-09
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 1 21 1
Unit cell lengths	55.440, 49.310, 61.900
Unit cell angles	90.00, 107.21, 90.00

Refinement procedure

Resolution	46.950 - 2.300
R-factor	0.2029
Rwork	0.202
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p3x
RMSD bond length	0.011
RMSD bond angle	1.373
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.950	46.950	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.137	0.049	1.775
Rmeas	0.152	0.055	1.962
Rpim	0.064	0.024	0.825
Total number of observations	77646	1316	8006
Number of reflections	14259	267	1412
<I/σ(I)>	8.9	45.5	1
Completeness [%]	99.1	98.3	99.7
Redundancy	5.4	4.9	5.7
CC(1/2)	0.996	0.997	0.375

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9.1	298	PEG33500, Na2HPO4, CHES, anaerobic