4KII

Beta-lactoglobulin in complex with Cp*Rh(III)Cl N,N-di(pyridin-2-yl)dodecanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-06-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97908
Spacegroup name	P 32 2 1
Unit cell lengths	52.950, 52.950, 110.680
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.856 - 1.850
R-factor	0.1907
Rwork	0.187
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3npo
RMSD bond length	0.007
RMSD bond angle	1.199
Data scaling software	XSCALE
Phasing software	PHASER (2.5.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.856		1.950
High resolution limit [Å]	1.850	10.000	1.850
Rmerge	0.035	0.029	0.438
Rmeas		0.031	0.461
Number of reflections	15842	130	2263
<I/σ(I)>	30.69	67.75	6.13
Completeness [%]	99.2	100	98.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.44 M trisodium citrate 100 mM Tris HCl pH 7.5 , VAPOR DIFFUSION, HANGING DROP, temperature 293K