7KKA

Fluoride channel Fluc-Ec2 mutant S81A with bromide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-12-06
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.91840
Spacegroup name	P 41
Unit cell lengths	87.391, 87.391, 141.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.080 - 2.500
R-factor	0.2406
Rwork	0.240
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a43
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.080	39.080	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.146	0.061	1.914
Rmeas	0.152	0.064	1.986
Rpim	0.041	0.018	0.525
Total number of observations	502931	11067	58189
Number of reflections	36655	803	4117
<I/σ(I)>	11.9	38.5	1.7
Completeness [%]	99.6	98.5	100
Redundancy	13.7	13.8	14.1
CC(1/2)	0.998	0.997	0.611

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	0.1 glycine pH9 31% PEG 600