9HKF

X-Ray crystal structure of a photoswitchable HaloTag bound to JF635

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-19
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.8731
Spacegroup name	C 1 2 1
Unit cell lengths	167.737, 78.017, 81.807
Unit cell angles	90.00, 103.92, 90.00

Refinement procedure

Resolution	70.360 - 2.400
R-factor	0.1881
Rwork	0.185
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.012
Data reduction software	XDS (v1.13)
Data scaling software	Aimless (8.0.008)
Phasing software	PHASER ((1.20.1_4487:000))
Refinement software	PHENIX ((1.20.1_4487:000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.360	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.294	1.702
Rmeas	0.318	1.835
Rpim	0.119	0.682
Total number of observations	280654	29943
Number of reflections	40131	4203
<I/σ(I)>	5.1	1.1
Completeness [%]	99.7
Redundancy	7	7.1
CC(1/2)	0.985	0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	crystallization condition: (0.1 M Bis-Tris propane pH 6.5, 0.2 M sodium nitrate, 20% (w/v) PEG3350, 10% (v/v) ethylene glycol); mixed 1:1 with protein in buffer (20 mM Tris-HCl pH 7.4, 100 mM NaCl)