4JAS

Structural basis of a rationally rewired protein-protein interface (HK853mutant A268V, A271G, T275M, V294T and D297E and RR468mutant V13P, L14I, I17M and N21V)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97718
Spacegroup name	I 2 2 2
Unit cell lengths	75.710, 85.309, 185.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.910 - 3.000
R-factor	0.21236
Rwork	0.209
R-free	0.25173
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dge 3gl9
RMSD bond length	0.005
RMSD bond angle	0.995
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.300	3.160
High resolution limit [Å]	3.000	3.000
Rmerge	0.060	0.389
Number of reflections	12140
<I/σ(I)>		15
Completeness [%]	98.3	98.3
Redundancy		3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294	2.2M ammonium sulfate, Bis-Tris, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K