6YRI

THE CRYSTAL STRUCTURE OF THE COMPLEX OF HCAII WITH CAFFEIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-28
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.250, 41.350, 72.100
Unit cell angles	90.00, 104.27, 90.00

Refinement procedure

Resolution	25.000 - 1.600
Rwork	0.159
R-free	0.19250
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
RMSD bond length	0.014
RMSD bond angle	1.629
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.051	0.036	0.153
Rmeas	0.056	0.039	0.183
Rpim	0.022	0.013	0.097
Total number of observations	153395
Number of reflections	31182	1688	1345
<I/σ(I)>	27.4
Completeness [%]	97.1	99.4	85.1
Redundancy	4.9	8.5	3.2
CC(1/2)		0.998	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.3 M sodium citrate, 0.1 M Tris-HCl, pH 8.5