6GIT

PURPLE ACID PHYTASE FROM WHEAT ISOFORM B2 - PRODUCT COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	H 3
Unit cell lengths	126.481, 126.481, 106.798
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.240 - 1.418
R-factor	0.1335
Rwork	0.132
R-free	0.15800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qfr
RMSD bond length	0.005
RMSD bond angle	0.838
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.241	1.423
High resolution limit [Å]	1.418	1.418
Rmerge	0.047	0.506
Rmeas	0.055	0.608
Rpim	0.029	0.331
Number of reflections	111799	1227
<I/σ(I)>	14.6
Completeness [%]	92.6	97.5
Redundancy	3.5	3.2
CC(1/2)	0.999	0.690

Crystallization Conditions

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