5UEH

Structure of GSTO1 covalently conjugated to quinolinic acid fluorosulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-05-09
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	57.161, 57.161, 140.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.500 - 2.000
R-factor	0.17274
Rwork	0.170
R-free	0.22991
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 4IS0
RMSD bond length	0.009
RMSD bond angle	1.385
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.500	2.110
High resolution limit [Å]	2.000	2.000
Rpim	0.043	0.329
Number of reflections	18695	2695
<I/σ(I)>	11.9	2.4
Completeness [%]	100.0	100
Redundancy	8.6	8.7
CC(1/2)	0.998	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	5 mg/mL solution of protein crystallized from precipitant solution containing 2.4 M ammonium sulfate and 0.1 M MES solution pH 5. Crystals cryoprotected by brief immersion in solution containing 1.5 M ammonium sulfate, 25% (v/v) glycerol