6MZZ

Fluoroacetate dehalogenase, room temperature structure, using first 1 degree of total 3 degree oscillation

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	39.550 - 1.800
R-factor	0.1766
Rwork	0.175
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fsx
RMSD bond length	0.007
RMSD bond angle	0.953
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]	39.550	1.864
High resolution limit [Å]	1.800	1.800
Rmeas	0.413	8.370
Rpim	0.165	3.646
Number of reflections	48562	4680
<I/σ(I)>	4.71
Completeness [%]	99.0
Redundancy	5.7
CC(1/2)	0.954	0.074

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.