5MWC

Crystal structure of the genetically-encoded green calcium indicator NTnC in its calcium bound state

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	2016-09-26
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.9677
Spacegroup name	P 41 21 2
Unit cell lengths	82.100, 82.100, 157.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.800 - 2.450
R-factor	0.24259
Rwork	0.239
R-free	0.30971
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hvf
RMSD bond length	0.011
RMSD bond angle	1.860
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.800	50.000	2.500
High resolution limit [Å]	2.450	10.000	2.450
Rmerge	0.062	0.021	0.973
Rmeas	0.066	0.023	1.026
Number of reflections	20432	313	1187
<I/σ(I)>	23.84	71.65	2.3
Completeness [%]	99.5	85.3	100
Redundancy	8.933	7.479	9.387
CC(1/2)	0.999	0.999	0.734

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	286	0.1M Sodium acetate, 22.5% PEG3350, 10% PEG400, 5% DMSO.