6B24

Crystal structure of fluoride channel Fluc Ec2 F80Y Mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 41
Unit cell lengths	88.400, 88.400, 146.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.650 - 2.750
R-factor	0.2267
Rwork	0.225
R-free	0.25150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kbn
RMSD bond length	0.008
RMSD bond angle	1.104
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.650	42.650	2.900
High resolution limit [Å]	2.750	8.700	2.750
Rmerge	0.105	0.044	1.325
Rmeas	0.111	0.046	1.399
Rpim	0.034	0.014	0.440
Total number of observations	282249
Number of reflections	27945	869	4111
<I/σ(I)>	11.2
Completeness [%]	95.9	91.5	97.2
Redundancy	10.1	10.3	9.5
CC(1/2)	0.998	0.997	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.2	295	30% PEG 600, 100 mM ADA, 10 mM HEPES, 100 mM NaF, 50 mM LiNO3