3GKL

Following evolutionary paths to high affinity and selectivity protein-protein interactions using Colicin7 and Immunity proteins

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.873
Spacegroup name	P 21 21 21
Unit cell lengths	54.161, 67.371, 123.231
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.24139
Rwork	0.240
R-free	0.27683
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gjn
RMSD bond length	0.048
RMSD bond angle	3.856
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.130	0.426
Number of reflections	23137
<I/σ(I)>	8.7	2
Completeness [%]	95.3	95.8
Redundancy	5.9	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	292	30% PEG 400, 0.1 CHES pH 9.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K