7U6I

HalB with glycine and succinate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	194
Detector technology	PIXEL
Collection date	2018-03-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11
Spacegroup name	P 62 2 2
Unit cell lengths	165.480, 165.480, 105.332
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.740 - 2.050
R-factor	0.1986
Rwork	0.197
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nie
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	143.410	2.100
High resolution limit [Å]	2.050	2.050
Number of reflections	53826	3989
<I/σ(I)>	23.9	1.5
Completeness [%]	99.8	97.3
Redundancy	39.65	6
CC(1/2)	1.000	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	291	Equal volumes of protein solution (SwHalB (2.5 mg/ml), lysine (3 mM), alpha-ketoglutarate (3 mM, pH 7)) and reservoir solution (succinate phosphate glycine (SPG) buffer (100 mM, pH 5.2), 18% (w/v) PEG 1500) were mixed