6IJL

Crystal structure of SmyD3 in complex with covalent inhibitor 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-03
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	61.212, 66.232, 107.397
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.712 - 2.351
R-factor	0.2845
Rwork	0.281
R-free	0.31600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.288
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.136	0.049	0.273
Rmeas	0.147	0.053	0.299
Rpim	0.055	0.020	0.120
Total number of observations	128300
Number of reflections	18706	1052	813
<I/σ(I)>	8.1
Completeness [%]	99.3	99.8	89
Redundancy	6.9	6.4	5.8
CC(1/2)		0.998	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Magnesium acetate, 17% PEG 3350