27QZ

Crystal structure of SR Ca2+-ATPase in E2(TG) with bound B1HQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	71.419, 71.419, 588.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.970 - 2.100
R-factor	0.227
Rwork	0.226
R-free	0.25660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2agv
RMSD bond length	0.009
RMSD bond angle	1.293
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.150
High resolution limit [Å]	2.100	2.100
Number of reflections	89001	4452
<I/σ(I)>	12.2	2.4
Completeness [%]	97.4	77.6
Redundancy	10.5	7.4
CC(1/2)	0.998	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	6.1	283	25% glycerol, 4% polyethylene glycol 400, 20 mM 2-(N-morpholino)ethanesulfonic acid-NaOH, 5 mM sodium azide, 0.2 mM dithiothreitol, 2ug/ml butylhydroxytoluene, 3 mM EGTA