6DXS

Crystal structure of the LigJ hydratase E284Q mutant substrate complex with (3Z)-2-keto-4-carboxy-3-hexenedioate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	82.689, 78.253, 136.216
Unit cell angles	90.00, 89.98, 90.00

Refinement procedure

Resolution	43.632 - 1.650
R-factor	0.2064
Rwork	0.202
R-free	0.26580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dwv
RMSD bond length	0.007
RMSD bond angle	0.955
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.632	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.074	0.867
Number of reflections	205636
<I/σ(I)>	23.3
Completeness [%]	98.5
Redundancy	4
CC(1/2)	0.999	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	0.1 M sodium malonate 12% (w/v) polyethyleneglycol 3350