9QZ0

MINPP1 from Bacteroides thetaiotaomicron E325N mutant complex with myo-inositol hexakisphosphate

This is a non-PDB format compatible entry.

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	2013-09-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9778
Spacegroup name	P 1 21 1
Unit cell lengths	52.833, 120.410, 75.939
Unit cell angles	90.00, 108.04, 90.00

Refinement procedure

Resolution	26.400 - 1.860
R-factor	0.1666
Rwork	0.165
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.941
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]	26.400	1.930
High resolution limit [Å]	1.860	1.860
Number of reflections	73771	7312
<I/σ(I)>	10.33	2.81
Completeness [%]	97.3
Redundancy	2.7
CC(1/2)	0.993	0.298

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(1,2,3,4,5,6) hexaphosphate 0.2 M ammonium acetate pH 4.8