7ZGG

Crystal Structure of Amycolatopsis jejuensis Multiple Inositol Polyphosphate Phosphatase, phosphate-bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	68.887, 86.910, 70.540
Unit cell angles	90.00, 97.93, 90.00

Refinement procedure

Resolution	69.870 - 1.660
R-factor	0.1824
Rwork	0.180
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rxd
RMSD bond length	0.007
RMSD bond angle	0.875
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.930	69.930	1.720
High resolution limit [Å]	1.659	3.570	1.660
Rmerge		0.027	1.151
Rmeas	0.190	0.039	1.627
Number of reflections	97117	9892	9679
<I/σ(I)>	6.4	21.8	1
Completeness [%]	99.9	100	99.5
Redundancy	2	2	2
CC(1/2)		0.998	0.215

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	289	0.2 M NaThiocyanate, 20 % PEG 3350