9F77

BAZ2A bromodomain in complex with acetylpyrrole derivative compound 27-TND19

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 21 21 21
Unit cell lengths	42.683, 55.023, 141.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.523 - 1.420
R-factor	0.1807
Rwork	0.180
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.882
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]	70.580	1.440
High resolution limit [Å]	1.420	1.420
Rmerge	0.095	1.593
Rmeas	0.099	1.661
Rpim	0.028	0.465
Total number of observations	787267	37744
Number of reflections	63350	3052
<I/σ(I)>	14.2	2
Completeness [%]	99.5
Redundancy	12.4	12.4
CC(1/2)	0.998	0.692

Crystallization Conditions

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