6U2M

Crystal structure of a HaloTag-based calcium indicator, HaloCaMP V2, bound to JF635

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9774
Spacegroup name	P 1 2 1
Unit cell lengths	92.560, 60.662, 122.600
Unit cell angles	90.00, 91.02, 90.00

Refinement procedure

Resolution	122.580 - 2.000
R-factor	0.1877
Rwork	0.186
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uy1
RMSD bond length	0.026
RMSD bond angle	2.440
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	122.580	74.500	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.052	1.347
Rmeas	0.109	0.060	1.523
Rpim	0.051	0.029	0.696
Total number of observations	421740	14174	57814
Number of reflections	90798	3055	13074
<I/σ(I)>	6.5	14.4	1.1
Completeness [%]	98.6	99.4	97.6
Redundancy	4.6	4.6	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	30% (v/v) PEG 200, 100 mM MES/ Sodium hydroxide pH 6.0, and 5% (w/v) PEG 3000