7ZGH

Crystal Structure of Amycolatopsis jejuensis Multiple Inositol Polyphosphate Phosphatase, complex with myo-inositol hexakissulfate

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	2017-10-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	67.840, 86.420, 70.110
Unit cell angles	90.00, 98.29, 90.00

Refinement procedure

Resolution	32.190 - 1.410
R-factor	0.1507
Rwork	0.149
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rxd
RMSD bond length	0.006
RMSD bond angle	0.861
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.192	32.200	1.430
High resolution limit [Å]	1.410	3.830	1.410
Rmerge	0.068	0.026	0.825
Rpim	0.036	0.014	0.556
Number of reflections	152343	7834	6732
<I/σ(I)>	12	48.4	1.2
Completeness [%]	99.1	99.81	88.39
Redundancy	4.3	4.41	2.85
CC(1/2)		0.999	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	289	0.2 M Lithium sulfate, 0.1 M Phosphate/citrate, 20 % w/v PEG 1000