7QZT

BAZ2A bromodomain in complex with isoquinoline derivative fragment 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.966
Spacegroup name	P 31 2 1
Unit cell lengths	94.757, 94.757, 32.738
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.031 - 2.183
R-factor	0.1856
Rwork	0.183
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mgj
RMSD bond length	0.009
RMSD bond angle	0.966
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.11.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.062	2.483
High resolution limit [Å]	2.183	2.183
Number of reflections	5399	540
<I/σ(I)>	12.2
Completeness [%]	60.1
Redundancy	3
CC(1/2)	0.998	0.909

Crystallization Conditions

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