6AFX

Proton pyrophosphatase - E225A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-08
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	217.197, 88.321, 158.843
Unit cell angles	90.00, 125.14, 90.00

Refinement procedure

Resolution	29.801 - 2.301
R-factor	0.1656
Rwork	0.165
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4a01
RMSD bond length	0.008
RMSD bond angle	1.065
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.071	0.029	0.707
Rmeas	0.076	0.032	0.765
Rpim	0.028	0.012	0.288
Number of reflections	141563	11001	9952
<I/σ(I)>	10.7
Completeness [%]	99.0	99.1	92
Redundancy	7.5	7.4	6.4
CC(1/2)		0.999	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100 mM MES (pH 6.5), 250 mM MgCl2, 23% (w/v) PEG2KMME and 10% glycerol