6S35

LSD1/CoREST1 complex with macrocyclic peptide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	I 2 2 2
Unit cell lengths	120.550, 179.497, 234.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	117.210 - 3.100
R-factor	0.1841
Rwork	0.183
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v1d
RMSD bond length	0.009
RMSD bond angle	1.653
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	117.210	117.210	3.210
High resolution limit [Å]	3.100	12.010	3.100
Rmerge	0.104	0.033	1.201
Rmeas	0.118	0.038	1.353
Rpim	0.054	0.018	0.610
Total number of observations		3259	19672
Number of reflections	46257	854	4502
<I/σ(I)>	8.9	23.4	1.4
Completeness [%]	99.7	97.1	99.9
Redundancy	4.2	3.8	4.4
CC(1/2)	0.997	0.998	0.553

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	Crystallization: hanging drop, 2 uL total, 1:1 protein-to-reservoir. Protein: 11 mg/mL in 50 mM HEPES, 200 mM NaCl, 2 mM DTT, pH 7.5. Reservoir: 100 mM sodium citrate/citric acid, 1.1 M sodium tartrate, pH 5.5. Soaking: 100 mM sodium citrate/citric acid, 1.5 M sodium tartrate, 10% glycerol, 1 mM ligand, pH 5.5.