9QYZ

MINPP1 from Bacteroides thetaiotaomicron A31Y mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9690
Spacegroup name	P 1 21 1
Unit cell lengths	52.540, 115.120, 75.990
Unit cell angles	90.00, 107.92, 90.00

Refinement procedure

Resolution	61.230 - 1.950
R-factor	0.1533
Rwork	0.152
R-free	0.18330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.935
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]	61.230	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	61493	6037
<I/σ(I)>	11.17	2.89
Completeness [%]	98.4
Redundancy	3.8
CC(1/2)	0.997	0.826

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