5XXG

Crystal structure of SmyD3 in complex with covalent inhibitor 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-20
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	61.288, 66.374, 107.296
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.466 - 2.140
R-factor	0.1893
Rwork	0.185
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.867
Data scaling software	HKL-2000
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	2.180
High resolution limit [Å]	2.140	5.810	2.140
Rmerge	0.166	0.144	0.547
Number of reflections	24864
<I/σ(I)>	8
Completeness [%]	99.5	95.6	99.8
Redundancy	4.8	4.7	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M Magnesium acetate and 17% PEG 3350