5N7O

EthR2 in complex with SMARt-420 compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	59.400, 74.290, 91.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.670 - 2.300
R-factor	0.21653
Rwork	0.215
R-free	0.24764
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n1i
RMSD bond length	0.016
RMSD bond angle	1.767
Data reduction software	XDS (VERSION Oct 15, 2015)
Data scaling software	XDS (VERSION Oct 15, 2015)
Phasing software	MOLREP (Version 11.4.06)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.440
High resolution limit [Å]	2.300	2.300
Number of reflections	18592	2925
<I/σ(I)>	20.4	5.9
Completeness [%]	98.4	92.1
Redundancy	10.3	11.1
CC(1/2)	0.998	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	293	0.2 M NaCl, 0.2 M Na citrate pH 4.2 and 15% PEG-MME 5000