6AFW

Proton pyrophosphatase-T228D 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	2016-01-08
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	212.672, 88.101, 156.686
Unit cell angles	90.00, 124.54, 90.00

Refinement procedure

Resolution	26.617 - 2.185
R-factor	0.1999
Rwork	0.199
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4a01
RMSD bond length	0.007
RMSD bond angle	1.071
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	2.280
High resolution limit [Å]	2.185	4.730	2.200
Rmerge	0.079	0.035	1.006
Rmeas	0.093	0.041	1.209
Rpim	0.047	0.020	0.653
Number of reflections	118614	12256	10929
<I/σ(I)>	12.4
Completeness [%]	97.2	98.5	90.1
Redundancy	3.5	3.9	2.9
CC(1/2)		0.999	0.685

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