5YJO

Crystal structure of SmyD3 in complex with covalent inhibitor 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-06
Detector	MAR CCD 130 mm
Wavelength(s)	1.5419
Spacegroup name	P 21 21 21
Unit cell lengths	61.428, 66.181, 107.648
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.630 - 2.135
R-factor	0.1935
Rwork	0.190
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.525
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.135	5.810	2.140
Rmerge	0.165	0.121	0.310
Number of reflections	24856	1367	1203
<I/σ(I)>	11.8
Completeness [%]	99.3	98.2	97.9
Redundancy	4.8	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2M Magnesium acetate, 17% PEG3350