4JAV

Structural basis of a rationally rewired protein-protein interface (HK853wt and RR468mutant V13P, L14I, I17M and N21V)

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	2011-09-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	C 2 2 21
Unit cell lengths	119.319, 143.928, 138.969
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.550 - 3.100
R-factor	0.20424
Rwork	0.202
R-free	0.25268
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c2a 3gl9
RMSD bond length	0.004
RMSD bond angle	0.925
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.300	3.270
High resolution limit [Å]	3.100	3.100
Rmerge	0.071	0.401
Number of reflections	22038
<I/σ(I)>		17.9
Completeness [%]	99.9	99.9
Redundancy		4.9

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