7PWY

Structure of human dimeric ACMSD in complex with the inhibitor TES-1025

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967
Spacegroup name	P 21 21 2
Unit cell lengths	153.410, 92.579, 103.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.330 - 2.500
R-factor	0.2125
Rwork	0.210
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ih3
RMSD bond length	0.003
RMSD bond angle	0.547
Data reduction software	XDS (VERSION Jun 1, 2017)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.890	2.580
High resolution limit [Å]	2.500	2.500
Rmerge	0.110	1.100
Number of reflections	51945	4423
<I/σ(I)>	11.5	1.6
Completeness [%]	99.9	100
Redundancy	7.6	6.8
CC(1/2)	0.999	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.7	291	100 mM Na(CH3COO), 22% (w/v) PEG 4000.