6I0K

Structure of quinolinate synthase in complex with 4-mercaptophthalic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.07438
Spacegroup name	P 1 21 1
Unit cell lengths	55.700, 48.380, 60.640
Unit cell angles	90.00, 107.66, 90.00

Refinement procedure

Resolution	46.800 - 1.640
R-factor	0.1589
Rwork	0.156
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f48
RMSD bond length	0.007
RMSD bond angle	1.380
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]	46.800	46.800	1.660
High resolution limit [Å]	1.600	6.200	1.600
Rmerge	0.085	0.055	1.476
Rmeas	0.096	0.062	1.669
Rpim	0.045	0.029	0.770
Total number of observations	176966
Number of reflections	40160	706	3936
<I/σ(I)>	8.7
Completeness [%]	98.7	95.5	99.5
Redundancy	4.4	4	4.6
CC(1/2)	0.997	0.997	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	298	PEG33500, NaCl, Na2HPO4, MES, anaerobic