9F6W

BAZ2A bromodomain in complex with acetylpyrrole derivative compound 1-TND14

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	93.753, 93.753, 33.229
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.753 - 2.200
R-factor	0.1707
Rwork	0.170
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.791
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]	30.753	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.198	1.587
Rmeas	0.203	1.637
Rpim	0.047	0.396
Total number of observations		12232
Number of reflections	8667	726
<I/σ(I)>	14.7	2.4
Completeness [%]	99.4
Redundancy	18.9	16.8
CC(1/2)	0.999	0.846

Crystallization Conditions

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