6AFY

Proton pyrophosphatase-E225S 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	218.124, 88.194, 158.956
Unit cell angles	90.00, 125.38, 90.00

Refinement procedure

Resolution	21.798 - 2.401
R-factor	0.1922
Rwork	0.191
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4a01
RMSD bond length	0.008
RMSD bond angle	1.173
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	2.490
High resolution limit [Å]	2.400	5.160	2.400
Rmerge	0.091	0.031	1.145
Rmeas	0.107	0.036	1.347
Rpim	0.055	0.018	0.703
Total number of observations	311053
Number of reflections	87932	9606	7771
<I/σ(I)>	10.6
Completeness [%]	91.7	98.2	81.6
Redundancy	3.5	3.9	3.3
CC(1/2)		0.998	0.657

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