5CCM

Crystal structure of SMYD3 with SAM and EPZ030456

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-22
Detector	RAYONIX MX300HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	60.484, 65.852, 107.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.2033
Rwork	0.201
R-free	0.25510
RMSD bond length	0.006
RMSD bond angle	1.211
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.146	0.066	0.480
Rmeas	0.162	0.074	0.566
Rpim	0.069	0.031	0.288
Total number of observations	98933
Number of reflections	19568
<I/σ(I)>	6
Completeness [%]	98.4	99.5	90.2
Redundancy	5.1	5.4	2.5
CC(1/2)		0.996	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.10 M Magnesium formate, 0.1M Tris 8.0, 14% w/v PEG 3350