6GMT

MamM CTD - Cadmium form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-23
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96771
Spacegroup name	C 2 2 21
Unit cell lengths	36.534, 94.246, 53.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.120 - 1.590
R-factor	0.1892
Rwork	0.187
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w5x
RMSD bond length	0.028
RMSD bond angle	2.620
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.120	47.120	1.610
High resolution limit [Å]	1.590	8.690	1.590
Rmerge	0.027	0.021	1.046
Rmeas	0.031	0.025	1.212
Rpim	0.015	0.014	0.597
Number of reflections	12566	57	597
<I/σ(I)>	20.6
Completeness [%]	98.2	55	97.9
Redundancy	3.9	2.8	4
CC(1/2)	1.000	0.998	0.445

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Lithium sulfate, 0.1M BIS-TRIS pH=5.7, 25% PEG 3350, 1.7 mM CdCl2