9F70

BAZ2A bromodomain in complex with acetylpyrrole derivative compound 23-TND13

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9997
Spacegroup name	P 31 2 1
Unit cell lengths	93.471, 93.471, 33.178
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.699 - 2.300
R-factor	0.1907
Rwork	0.189
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.927
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.950	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.365	1.375
Rmeas	0.376	1.415
Rpim	0.087	0.330
Total number of observations	143659	13828
Number of reflections	7620	759
<I/σ(I)>	11.5	2.9
Completeness [%]	100.0
Redundancy	18.9	18.2
CC(1/2)	0.998	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20% PEG3350, 0.2 M MgCl2