6F4D

Structure of the Y21F variant of quinolinate synthase in complex with PGH

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	2017-09-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	102.970, 49.170, 69.390
Unit cell angles	90.00, 107.79, 90.00

Refinement procedure

Resolution	39.150 - 2.000
R-factor	0.1943
Rwork	0.192
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p3x
RMSD bond length	0.011
RMSD bond angle	1.531
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.950	43.950	2.070
High resolution limit [Å]	2.000	7.750	2.000
Rmerge	0.098	0.032	0.895
Rmeas	0.118	0.039	1.092
Rpim	0.064	0.021	0.617
Number of reflections	22406	416	2193
<I/σ(I)>	10.2
Completeness [%]	99.3	98.9	99.1
Redundancy	3.2	3	3
CC(1/2)	0.996	0.997	0.469

Crystallization Conditions

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