3CRU

Structural characterization of an engineered allosteric protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	150
Detector technology	IMAGE PLATE
Collection date	2007-10-04
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	92.680, 92.680, 57.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.507 - 2.300
Rwork	0.221
R-free	0.29100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBid: 1GNE with the engineered peptide deleted.
RMSD bond length	0.007
RMSD bond angle	1.330
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.507	3.000
High resolution limit [Å]	2.300	2.300
Rmerge	0.610	0.158
Number of reflections	17967
<I/σ(I)>	14.87	6.2
Completeness [%]	84.0	76.5
Redundancy	1.99	1.91

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	298	20% PEG8000, 50 mM Tris-HCL, 3 mM B-ME., pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K