5LRM

Structure of di-zinc MCR-1 in P41212 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-07
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97833
Spacegroup name	P 41 21 2
Unit cell lengths	49.044, 49.044, 244.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.085 - 1.750
R-factor	0.1702
Rwork	0.169
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Initial model built from phases calculated from Zn-SAD datasets
RMSD bond length	0.011
RMSD bond angle	1.163
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]	48.850	1.790
High resolution limit [Å]	1.750	1.750
Rmerge	0.029	0.512
Number of reflections	34217
<I/σ(I)>	15.1	2.3
Completeness [%]	100.0	99.6
Redundancy	15.5	14.8
CC(1/2)		0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	0.1 M MOPS/HEPES-Na pH 7.5, 10% w/v PEG 20000, 20% v/v PEG MME 550, 0.02 M 1,6-hexanediol, 0.02 M 1-butanol, 0.02 M 1,2-propanediol, 0.02 M 2-propanol, 0.02 M 1,4-butanediol, 0.02 M 1,3-propanediol