6SUT

Crystal structure of phosphothreonine MCR-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.911
Spacegroup name	P 21 21 21
Unit cell lengths	43.080, 53.570, 122.669
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.090 - 1.200
R-factor	0.141659840596
Rwork	0.141
R-free	0.15378
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mx9
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.570	1.220
High resolution limit [Å]	1.200	1.200
Rpim	0.034	0.426
Number of reflections	87793	4367
<I/σ(I)>	11.7	2.3
Completeness [%]	98.1	96.9
Redundancy	10
CC(1/2)	0.998	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	0.15 M potassium bromide, 30% PEG2000MME Protein: 15 mg/ml in 10 mM NaPi pH7.0