27QY

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

This is a non-PDB format compatible entry.

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	71.499, 71.499, 590.485
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.990 - 2.120
R-factor	0.2228
Rwork	0.222
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2agv
RMSD bond length	0.009
RMSD bond angle	1.367
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]	50.000	2.250
High resolution limit [Å]	2.120	2.120
Number of reflections	76646	3833
<I/σ(I)>	10	1.5
Completeness [%]	86.4	28.6
Redundancy	7.6	6.7
CC(1/2)	0.996	0.339

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