5HD8

Crystal structure of disulfide cross-linked D417C ClC-ec1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	231.740, 96.060, 169.950
Unit cell angles	90.00, 131.58, 90.00

Refinement procedure

Resolution	39.200 - 3.150
R-factor	0.20793
Rwork	0.205
R-free	0.25732
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ots
RMSD bond length	0.007
RMSD bond angle	1.139
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.200	3.230
High resolution limit [Å]	3.150	3.150
Rmerge	0.077	0.710
Number of reflections	44041
<I/σ(I)>	14.76	1.74
Completeness [%]	90.2	80.6
Redundancy	3.6	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	295	30% PEG 400, 0.075M K/Na-tartrate, 0.1M Tris.HCl (pH 9.0)