6AFZ

Proton pyrophosphatase-E225H mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-19
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	215.605, 88.023, 158.194
Unit cell angles	90.00, 124.99, 90.00

Refinement procedure

Resolution	25.700 - 2.483
R-factor	0.2021
Rwork	0.201
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4a01
RMSD bond length	0.008
RMSD bond angle	1.144
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	2.570
High resolution limit [Å]	2.480	5.330	2.480
Rmerge	0.094	0.030	0.973
Rmeas	0.108	0.035	1.129
Rpim	0.052	0.017	0.565
Number of reflections	83058	8570	7084
<I/σ(I)>	8.3
Completeness [%]	97.4	98.2	83.4
Redundancy	4.1	4.1	3.5
CC(1/2)		0.999	0.616

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