8A8H

APS kinase from Methanothermococcus thermolithotrophicus refined to 1.77 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-29
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00003
Spacegroup name	P 1 21 1
Unit cell lengths	51.539, 176.176, 51.610
Unit cell angles	90.00, 105.78, 90.00

Refinement procedure

Resolution	44.040 - 1.770
R-factor	0.1553
Rwork	0.154
R-free	0.18090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cb6
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.740	1.810
High resolution limit [Å]	1.770	1.770
Rmerge	0.044	0.928
Rmeas	0.048	1.001
Rpim	0.018	0.398
Number of reflections	68557	3427
<I/σ(I)>	22.7	1.7
Completeness [%]	83.1	96.3
Redundancy	6.8	6.2
CC(1/2)	1.000	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	MtAPSK (0.7 ul) with 2 mM MgCl2 at a protein concentration of 17.6 mg.ml-1 was mixed with 0.7 ul reservoir solution. Crystals were obtained in the following crystallization condition: 20 % w/v polyethylene glycol 3350 and 100 mM tri-Sodium citrate pH 5.5. The cryoprotectant used for the crystals was 20 % w/v polyethylene glycol 3350, 100 mM tri-Sodium citrate pH 5.5 and 25% v/v ethylene glycol.