2H2S

Crystal Structure of E148A mutant of CLC-ec1 in SeCN-

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Detector technology	AREA DETECTOR
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	216.927, 118.688, 148.915
Unit cell angles	90.00, 127.44, 90.00

Refinement procedure

Resolution	50.000 - 3.100
R-factor	0.2811
Rwork	0.281
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.530
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	169.031	117.850	3.270
High resolution limit [Å]	1.034	9.800	3.100
Rmerge	0.068	0.043	0.346
Total number of observations		5134	25391
Number of reflections	54172
<I/σ(I)>	7.1	11.1	2.1
Completeness [%]	99.4	96.4	99.8
Redundancy	3.2	3	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	295	100 mM KSeCN, 100 mM NaKTartrate, 38% PEG 300, 50 mM HEPES, 10 mM Tris.H2SO4, pH 7.5, VAPOR DIFFUSION, temperature 295K