9U9U

Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Lys/Trp185Tyr/His280Ala with (S)-2-fluoro-3-(4-(trifluoromethyl)phenyl)propanoic acid

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 VENTURE
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-08-15
Detector	Bruker PHOTON III
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	84.698, 86.952, 86.020
Unit cell angles	90.00, 109.28, 90.00

Refinement procedure

Resolution	26.650 - 2.600
R-factor	0.198747622164
Rwork	0.196
R-free	0.25422
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.773
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.650	2.630
High resolution limit [Å]	2.600	2.600
Number of reflections	70765	36324
<I/σ(I)>	2.5
Completeness [%]	98.1
Redundancy	2.34
CC(1/2)	0.960	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	100 mM Tris Ph 8.5,200 mM CaCl2, 20% peg 3350