5XXD

Crystal structure of SmyD3 in complex with covalent inhibitor 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-09
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	61.458, 66.472, 107.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.370 - 2.314
R-factor	0.2071
Rwork	0.201
R-free	0.25890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mek
RMSD bond length	0.003
RMSD bond angle	0.801
Data scaling software	SCALA
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.090	45.090	1.710
High resolution limit [Å]	1.680	9.070	1.680
Rmerge	0.096	0.034	0.970
Rmeas	0.104	0.037	1.064
Rpim	0.039	0.014	0.424
Total number of observations	348727	2105	11737
Number of reflections	50203	376	2049
<I/σ(I)>	11.7	27.9	1.4
Completeness [%]	98.8	96.5	79.4
Redundancy	6.9	5.6	5.7
CC(1/2)	0.998	0.999	0.601

Crystallization Conditions

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