9QZ2

MINPP1 from Bacteroides thetaiotaomicron A324D/E325N mutant

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	2012-05-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9690
Spacegroup name	P 1 21 1
Unit cell lengths	52.470, 117.910, 76.110
Unit cell angles	90.00, 108.13, 90.00

Refinement procedure

Resolution	26.610 - 1.950
R-factor	0.1889
Rwork	0.187
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.934
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]	26.610	2.024
High resolution limit [Å]	1.950	1.950
Number of reflections	62382	6296
<I/σ(I)>	10.13	2.21
Completeness [%]	98.0
Redundancy	3.3
CC(1/2)	0.996	0.698

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