21DT

X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with BD566-HTL substrate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-30
Detector	STFC Large Pixel Detector
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	62.970, 62.970, 165.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.527 - 1.480
R-factor	0.2035
Rwork	0.203
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549: ???)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.840	1.560
High resolution limit [Å]	1.480	1.480
Number of reflections	56236	7967
<I/σ(I)>	14.1	1.1
Completeness [%]	99.3	98.5
Redundancy	2	2
CC(1/2)	0.997	0.445

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	300	Tris-HCl, potassium chloride, PEG 3350,