6I0R

Structure of quinolinate synthase in complex with 5-mercaptopyridine-2,3-dicarboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00394
Spacegroup name	P 1 21 1
Unit cell lengths	54.900, 48.500, 60.500
Unit cell angles	90.00, 107.10, 90.00

Refinement procedure

Resolution	37.160 - 2.100
R-factor	0.1999
Rwork	0.198
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f48
RMSD bond length	0.010
RMSD bond angle	1.543
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.160	37.160	2.170
High resolution limit [Å]	2.100	8.130	2.100
Rmerge	0.143	0.086	0.887
Rmeas	0.171	0.103	1.064
Rpim	0.091	0.055	0.576
Total number of observations	50636
Number of reflections	17011	288	1670
<I/σ(I)>	8.5
Completeness [%]	95.3	87.8	96.7
Redundancy	3	2.7	2.9
CC(1/2)	0.982	0.986	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	PEG33500, dioxane, Na2HPO4, MES, anaerobic