6F48

Structure of quinolinate synthase with reaction intermediates X and Y

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	55.500, 48.950, 61.250
Unit cell angles	90.00, 107.27, 90.00

Refinement procedure

Resolution	37.500 - 1.500
R-factor	0.1365
Rwork	0.134
R-free	0.17890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p3x
RMSD bond length	0.011
RMSD bond angle	1.497
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]	37.540	37.540	1.550
High resolution limit [Å]	1.500	5.810	1.500
Rmerge	0.052	0.034	0.907
Rmeas	0.059	0.039	1.032
Rpim	0.028	0.020	0.488
Number of reflections	49728	876	4844
<I/σ(I)>	16.8
Completeness [%]	98.8	94.5	99.3
Redundancy	4.4	4	4.4
CC(1/2)	0.998	0.999	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.1	298	PEG33500, ammonium sulfate, oxaloacetate, DHAP, NaF, Bis Tris propane, anaerobic