2PZE

Minimal human CFTR first nucleotide binding domain as a head-to-tail dimer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-13
Detector	MAR CCD 165 mm
Wavelength(s)	0.9796
Spacegroup name	P 21 21 21
Unit cell lengths	42.803, 92.779, 107.419
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.296 - 1.700
R-factor	0.212
Rwork	0.210
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xmi
RMSD bond length	0.010
RMSD bond angle	1.358
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.094	22.090	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge	0.086	0.047	0.749
Total number of observations		5248	24632
Number of reflections	47121
<I/σ(I)>	5.7	12.2	0.8
Completeness [%]	98.7	90	98.6
Redundancy	3.7	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	281	Protein: 9.5mg/ml NBD1, 0.15M NaCl, 0.01M methionine, 0.01M HEPES pH 7.5, 10% glycerol, 0.001M TCEP, 0.002M ATP; Well: 0.1M Hepes pH 7.5, 25% PEG 6K; Cryo: 25% DMSO, vapor diffusion, temperature 281K