9U5W

Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Met/Trp185Tyr/His280Ala with 2-fluoro-3-phenylpropanoic 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	2024-05-21
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	84.590, 86.391, 85.794
Unit cell angles	90.00, 109.47, 90.00

Refinement procedure

Resolution	27.129 - 2.080
R-factor	0.191533623805
Rwork	0.190
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r3w
RMSD bond length	0.014
RMSD bond angle	1.395
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]	27.180	2.150
High resolution limit [Å]	2.080	2.080
Number of reflections	135662	135662
<I/σ(I)>	2.76
Completeness [%]	98.8
Redundancy	1.5
CC(1/2)	0.700	0.700

Crystallization Conditions

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