6J19

ATPase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97776
Spacegroup name	C 2 2 21
Unit cell lengths	81.580, 129.647, 64.195
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.613 - 1.978
R-factor	0.1716
Rwork	0.170
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jd4
RMSD bond length	0.007
RMSD bond angle	0.857
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.010
High resolution limit [Å]	1.980	5.370	1.980
Rmerge	0.189	0.086	0.674
Rmeas	0.197	0.090	0.735
Rpim	0.057	0.025	0.279
Total number of observations	249653
Number of reflections	23760	1318	933
<I/σ(I)>	2.9
Completeness [%]	98.0	100	77.5
Redundancy	10.5	12.3	5.5
CC(1/2)		0.998	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M MES pH 6.5, 0.2 M sodium chloride, 25% (w/v) PEG3350