6QXA

Structure of membrane bound pyrophosphatase from Thermotoga maritima in complex with imidodiphosphate and N-[(2-amino-6-benzothiazolyl)methyl]-1H-indole-2-carboxamide (ATC)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	98.101, 141.594, 251.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.480 - 3.410
R-factor	0.2307
Rwork	0.228
R-free	0.28410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lzq
RMSD bond length	0.002
RMSD bond angle	0.451
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.480	3.725
High resolution limit [Å]	3.424	3.424
Rmerge	0.110	0.980
Rmeas	0.130	1.110
Rpim	0.060	0.520
Number of reflections	48311	1846
<I/σ(I)>	9.2	1.5
Completeness [%]	93.7	57.4
Redundancy	5.1	4.3
CC(1/2)	0.999	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M MES pH 6.5, 0.1 M NaCl, 33% polyethylene glycol (PEG) 400, and 4% ethylene glycol