4WZ6

Human CFTR aa389-678 (NBD1), deltaF508 with three solubilizing mutations, bound ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	173
Detector technology	PIXEL
Collection date	2014-04-10
Detector	PSI PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 43 21 2
Unit cell lengths	101.456, 101.456, 58.335
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.740 - 2.050
R-factor	0.1973
Rwork	0.195
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bbs
RMSD bond length	0.018
RMSD bond angle	1.917
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	101.460	101.460	2.160
High resolution limit [Å]	2.050	6.470	2.050
Rmerge	0.084	0.032	0.800
Rpim	0.026	0.010	0.335
Total number of observations	226627	8109	18547
Number of reflections	19819
<I/σ(I)>	20.4	60	2.2
Completeness [%]	100.0	99.8	99.7
Redundancy	11.4	11.1	6.6
CC(1/2)	0.999	1.000	0.654

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	283	0.2M Magnesium Chloride, 0.1M Tris-HCl pH8.5, 33% PEG 4000