8A8D

ATP sulfurylase from Methanothermococcus thermolithotrophicus - monoclinic form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03320
Spacegroup name	C 1 2 1
Unit cell lengths	185.282, 54.525, 85.430
Unit cell angles	90.00, 95.91, 90.00

Refinement procedure

Resolution	52.280 - 2.100
R-factor	0.2007
Rwork	0.199
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v47
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.940	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.135	1.149
Rmeas	0.146	1.246
Rpim	0.055	0.475
Number of reflections	41069	2053
<I/σ(I)>	10.2	1.6
Completeness [%]	95.6	98.3
Redundancy	6.9	6.6
CC(1/2)	0.997	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	MtATPS in 25 mM Tris/HCl pH 7.6, 10% v/v glycerol (0.7 ul) at a concentration of 27 mg.ml-1 was mixed with 0.7 ul reservoir solution. Crystals were obtained in the following crystallization condition: 20 % w/v polyethylene glycol 8000, 100 mM MES pH 6.0 and 200 mM Calcium acetate.