9QZ3

MINPP1 from Bacteroides thetaiotaomicron T30I 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	2019-03-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	51.851, 114.166, 75.483
Unit cell angles	90.00, 107.37, 90.00

Refinement procedure

Resolution	60.930 - 1.800
R-factor	0.1847
Rwork	0.183
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.950
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]	60.930	1.864
High resolution limit [Å]	1.800	1.800
Number of reflections	77466	7551
<I/σ(I)>	9.38	1.75
Completeness [%]	99.6
Redundancy	6.9
CC(1/2)	0.998	0.755

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