7L0B

Crystal structure of hydroxyacyl glutathione hydrolase (GloB) from Staphylococcus aureus, apoenzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	93.672, 44.757, 105.041
Unit cell angles	90.00, 96.73, 90.00

Refinement procedure

Resolution	47.960 - 1.650
R-factor	0.228
Rwork	0.227
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zwr
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.710
High resolution limit [Å]	1.650	1.680
Rmerge	0.108	0.939
Rmeas	0.119	0.098
Rpim	0.050	0.041
Total number of observations	537795
Number of reflections	195660	5122
<I/σ(I)>	4.8
Completeness [%]	98.4	88.7
Redundancy	5.5	4.4
CC(1/2)		0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	289	2 uL hanging drops containing a 1:1 mixture of protein (8 mg/mL) and crystallization buffer (0.1 M imidazole pH 6.9, 0.2 M ammonium sulfate, 0.1 M calcium chloride, and 21% PEG 8k)