9JHA

X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with BD626-HTL substrate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-21
Detector	RIGAKU HyPix-3000
Wavelength(s)	1.54178
Spacegroup name	P 43 21 2
Unit cell lengths	62.696, 62.696, 164.386
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.350 - 1.700
R-factor	0.1805
Rwork	0.178
R-free	0.22480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7a
RMSD bond length	0.007
RMSD bond angle	1.025
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.350	1.759
High resolution limit [Å]	1.698	1.698
Rmeas	0.126	0.604
Rpim	0.020	0.256
Number of reflections	37009	3540
<I/σ(I)>	39.47	1.7
Completeness [%]	99.5	97.84
Redundancy	4.9	2.7
CC(1/2)	0.998	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		300	PEG 8000, sodium cacodylate, ammonium sulfate