5MX9

High resolution crystal structure of the MCR-2 catalytic domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	44.818, 53.310, 117.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.548 - 1.120
R-factor	0.134
Rwork	0.133
R-free	0.14530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lrn
RMSD bond length	0.008
RMSD bond angle	1.382
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.750	1.140
High resolution limit [Å]	1.120	1.120
Rpim	0.017	0.192
Number of reflections	108679
<I/σ(I)>	20.4	3.4
Completeness [%]	99.8	96.8
Redundancy	11.7	6.2
CC(1/2)	1.000	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	Reservoir: 0.1 M KSCN, 30% PEG2000MME; Protein: 15 mg/ml, 50 mM HEPES pH7.5, 150 mM NaCl, 0.1mM ZnCl2