7R8R

Physachenolide C with Bromodomain (BRD3-BD1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2021-04-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 2 21 21
Unit cell lengths	44.098, 49.316, 60.779
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.100 - 1.800
R-factor	0.162
Rwork	0.158
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s91
RMSD bond length	0.013
RMSD bond angle	2.285
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.100	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.064	0.782
Rmeas	0.076
Number of reflections	12117	508
<I/σ(I)>	13	1.3
Completeness [%]	94.5	71.21
Redundancy	5.8	4.1
CC(1/2)	0.998	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	10mM CaCl, 50mM Tris-HCl pH 8.5, 30% w/v PEG 4000