6S0I

Crystal structure of Escherichia coli Glyoxalase II with L-Tartrate in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	39.053, 43.655, 159.067
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.398 - 1.803
R-factor	0.164
Rwork	0.161
R-free	0.19690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rz0
Data reduction software	XDS (VERSION Jan 26, 2018 BUILT=20180808)
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (1.13)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.400	29.400	1.850
High resolution limit [Å]	1.800	8.060	1.800
Rmerge	0.103	0.045	0.693
Rmeas	0.107	0.048	0.750
Rpim	0.031	0.015	0.277
Total number of observations	298754	3406	11151
Number of reflections	25769	353	1670
<I/σ(I)>	16.4	42.7	2.3
Completeness [%]	99.0	97.8	89.7
Redundancy	11.6	9.6	6.7
CC(1/2)	0.999	0.999	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.02M Sodium formate, 0.02M Ammonium acetate, 0.02M Sodium citrate tribasic dihydrate, 0.02M Sodium potassium tartrate tetrahydrate, 0.02M Sodium oxamate; 0.1 M sodium HEPES and MOPS (acid), pH 7.5; 12.5% (v/v) MPD, 12.5% (w/v) PEG 1000, 12.5% (w/v) PEG 3350