6ZHZ

OleP-oleandolide(DEO) in high salt crystallization conditions

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	PIXEL
Collection date	2015-05-02
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	247.469, 111.215, 159.203
Unit cell angles	90.00, 129.39, 90.00

Refinement procedure

Resolution	37.730 - 2.200
R-factor	0.19026
Rwork	0.187
R-free	0.24313
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mns
RMSD bond length	0.012
RMSD bond angle	2.163
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.730	2.330
High resolution limit [Å]	2.200	2.200
Rmerge	0.056	1.120
Number of reflections	168218	26579
<I/σ(I)>	12.1
Completeness [%]	98.9
Redundancy	3.41
CC(1/2)	0.990	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	4 M Sodium Formate (HCOONa)