6GJA

PURPLE ACID PHYTASE FROM WHEAT ISOFORM B2 - H229A MUTANT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	H 3
Unit cell lengths	125.980, 125.980, 106.550
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.367 - 1.500
R-factor	0.1295
Rwork	0.128
R-free	0.15230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6git
RMSD bond length	0.005
RMSD bond angle	0.833
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.460	38.460	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.056	0.039	0.651
Rmeas	0.067	0.047	0.834
Rpim	0.036	0.024	0.515
Number of reflections	97465	1107	5698
<I/σ(I)>	12.4
Completeness [%]	96.5	97.8	76.6
Redundancy	3.2	3.4	2
CC(1/2)	0.997	0.985	0.469

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M SODIUM THIOCYANATE; 20% (W/V) PEG 3350