2PZF

Minimal human CFTR first nucleotide binding domain as a head-to-tail dimer with delta F508

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	2007-02-18
Detector	MAR CCD 165 mm
Wavelength(s)	0.9797
Spacegroup name	P 21 21 21
Unit cell lengths	43.152, 92.662, 106.471
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.118 - 2.000
R-factor	0.213
Rwork	0.211
R-free	0.25120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pze
RMSD bond length	0.010
RMSD bond angle	1.326
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]	25.583	25.580	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.127	0.065	0.786
Total number of observations		6371	25785
Number of reflections	29245
<I/σ(I)>	4.1	7.8	0.9
Completeness [%]	98.6	97.9	96.9
Redundancy	6.5	6.2	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	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 Tris pH 8.5, 35% PEG 4K, 0.2M NaAcetate; Cryo: 25% DMSO, vapor diffusion, temperature 281K