8W13

Crystal structure of MYST acetyltransferase domain in complex with N-(1-(5-bromo-2-methoxyphenyl)-1H-1,2,3-triazol-4-yl)-2-methoxybenzenesulfonamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	46.568, 58.989, 119.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.410 - 1.810
R-factor	0.16617
Rwork	0.164
R-free	0.20352
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.639
Data reduction software	XDS (Feb 5, 2021 BUILT=20210323)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.570	1.850
High resolution limit [Å]	1.810	1.810
Rmerge	0.072	0.466
Rmeas	0.078	0.524
Rpim	0.030	0.233
Number of reflections	30091	1437
<I/σ(I)>	21.3	3.5
Completeness [%]	98.1	81.4
Redundancy	12.4	8.7
CC(1/2)	0.999	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	291	0.1M tris pH7.0,2M NaCl,0.22M MgCl2