9QYW

MINPP1 from Bacteroides thetaiotaomicron R275W mutant 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	2019-04-27
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	52.916, 119.013, 75.311
Unit cell angles	90.00, 107.57, 90.00

Refinement procedure

Resolution	71.800 - 1.760
R-factor	0.1802
Rwork	0.179
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.496
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.800	1.968
High resolution limit [Å]	1.760	1.900
Number of reflections	87756	8707
<I/σ(I)>	8.41	1.22
Completeness [%]	98.1
Redundancy	7
CC(1/2)	0.998	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	0.2 M ammonium acetate pH 5.0 18 % (w/v) PEG 3350