5F33

Structure of quinolinate synthase in complex with phosphoglycolohydroxamate

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	52.094, 49.160, 60.221
Unit cell angles	90.00, 104.10, 90.00

Refinement procedure

Resolution	30.000 - 1.450
R-factor	0.14369
Rwork	0.141
R-free	0.18627
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p3x
RMSD bond length	0.011
RMSD bond angle	1.510
Data reduction software	XDS (November 3, 2014)
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.160	49.160	1.500
High resolution limit [Å]	1.450	5.620	1.450
Rmerge	0.040	0.029	0.555
Rpim	0.034
Total number of observations	143402
Number of reflections	51724
<I/σ(I)>	12	34.5	1.7
Completeness [%]	98.6	96.9	98.7
Redundancy	2.8	2.7	2.8
CC(1/2)	0.998	0.997	0.556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	298	PEG3350, Tris, LiSO4, KCl, PGH anaerobic