7R5Y

Crystal Structure of Prevotella sp. CAG:617 Multiple Inositol Polyphosphate Phosphatase, complex with myo-inositol hexakissulfate

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	2018-05-20
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 2
Unit cell lengths	145.140, 263.630, 85.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.370 - 1.970
R-factor	0.1551
Rwork	0.152
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tsr
RMSD bond length	0.007
RMSD bond angle	0.852
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]	73.370	73.420	2.000
High resolution limit [Å]	1.970	5.350	1.970
Rmerge	0.159	0.060	1.560
Rpim	0.068	0.026	0.647
Number of reflections	230183	12143	11409
<I/σ(I)>	8	21.3	1.2
Completeness [%]	100.0	100	99.9
Redundancy	6.6	6.17	6.8
CC(1/2)		0.997	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	289	0.1M NaCl, 30% w/v polypropylene glycol 400