7DN4

The crystal structure of Cpd8 in complex with BPTF bromodomain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978750
Spacegroup name	P 65 2 2
Unit cell lengths	166.751, 166.751, 161.484
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.823 - 2.841
R-factor	0.271
Rwork	0.267
R-free	0.34610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uv2
RMSD bond length	0.016
RMSD bond angle	1.518
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	144.411	2.890
High resolution limit [Å]	2.841	2.841
Number of reflections	31789	31789
<I/σ(I)>	8.2
Completeness [%]	99.9
Redundancy	39.2
CC(1/2)	0.987	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	2 M Ammonium sulfate, 0.2M Potassium sodium tartrate tetrahydrate, 0.1M Sodium citrate, pH5.6