6N00

Fluoroacetate dehalogenase, room temperature structure, using last 1 degree of total 3 degree oscillation and 144 kGy dose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE G3
Synchrotron site	CHESS
Beamline	G3
Temperature [K]	298
Detector technology	PIXEL
Collection date	2018-03-01
Detector	DECTRIS EIGER X 1M
Wavelength(s)	1.216
Spacegroup name	P 1 21 1
Unit cell lengths	41.600, 79.100, 83.800
Unit cell angles	90.00, 103.00, 90.00

Refinement procedure

Resolution	33.430 - 1.900
R-factor	0.1802
Rwork	0.178
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fsx
RMSD bond length	0.007
RMSD bond angle	0.928
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.430	1.968
High resolution limit [Å]	1.900	1.900
Rmeas	0.403	7.990
Rpim	0.155	3.103
Number of reflections	41428	3991
<I/σ(I)>	4.97	0.6
Completeness [%]	99.0	96.7
Redundancy	6.3	6
CC(1/2)	0.944	0.026

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		295	16-20% PEG 3350, 100mM Tris-Cl pH 8.5, and 200mM CaCl2.