9QZ1

MINPP1 from Bacteroides thetaiotaomicron E325N mutant complex with myo-inositol(1,2,4,5,6)pentaphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-27
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9778
Spacegroup name	P 1 21 1
Unit cell lengths	52.690, 119.840, 75.440
Unit cell angles	90.00, 108.07, 90.00

Refinement procedure

Resolution	61.540 - 2.450
R-factor	0.2142
Rwork	0.211
R-free	0.26530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.158
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]	61.540	2.540
High resolution limit [Å]	2.450	2.450
Number of reflections	31931	3208
<I/σ(I)>	9.23	1.71
Completeness [%]	97.4
Redundancy	2.9
CC(1/2)	0.986	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	Crystal growth 0.2 M ammonium acetate pH 5.0 18 % (w/v) PEG 3350 Crystal soak 5mM myo-Ins(1,2,4,5,6) pentaaphosphate 0.2 M ammonium acetate pH 4.8