8SDD

Crystal structure of fluoroacetate dehalogenase Daro3835 H274N mutant with D107-glycolyl intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-11-28
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.937, 58.485, 138.188
Unit cell angles	90.00, 93.02, 90.00

Refinement procedure

Resolution	30.400 - 2.000
R-factor	0.2209
Rwork	0.219
R-free	0.26230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.736
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15_3448)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.000	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.049	0.098
Rpim	0.025	0.075
Number of reflections	43884	2917
<I/σ(I)>	23.3	11.3
Completeness [%]	94.6	85.5
Redundancy	4.8	4.2
CC(1/2)	0.998	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	25% (W/V) PEG3350, 0.2 M MGCL2, 0.1 M BIS-TRIS (PH 5.5)