5LQM

Structure of quinolinate synthase Y21F mutant in complex with citrate

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	2015-10-31
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.96862
Spacegroup name	P 1 21 1
Unit cell lengths	52.807, 48.936, 60.422
Unit cell angles	90.00, 104.62, 90.00

Refinement procedure

Resolution	37.530 - 1.620
R-factor	0.15212
Rwork	0.149
R-free	0.20136
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p3x
RMSD bond length	0.012
RMSD bond angle	1.535
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.530	1.680
High resolution limit [Å]	1.620	1.620
Rmerge	0.044	0.454
Number of reflections	34681
<I/σ(I)>	12	1.8
Completeness [%]	91.0	62
Redundancy	2.5	2.4
CC(1/2)	0.998	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	PEG3350, sodium citrate, KCl, anaerobic