9G8J

Structure of K+-dependent Na+-PPase from Thermotoga maritima in complex with zoledronate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	101.185, 147.362, 252.335
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.220 - 3.260
R-factor	0.2676
Rwork	0.266
R-free	0.30620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.657
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	127.255	3.310
High resolution limit [Å]	3.257	3.260
Rmerge	0.137	1.785
Rmeas	0.143
Rpim	0.039	0.516
Number of reflections	33220	1661
<I/σ(I)>	10.2	1.7
Completeness [%]	93.4
Redundancy	13.4
CC(1/2)	0.999	0.573

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M MES pH 6.5, 0.1 M NaCl, 33 % PEG400, and 4 % ethylene glycol