8EJA

Computational design of potent and selective inhibitors of Bak and Bax

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-09-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97901
Spacegroup name	P 41 21 2
Unit cell lengths	53.829, 53.829, 206.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.710 - 2.810
R-factor	0.2637
Rwork	0.259
R-free	0.30840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
RMSD bond length	0.002
RMSD bond angle	0.451
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18rc2_3793)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.710	2.910
High resolution limit [Å]	2.810	2.810
Rmeas	0.100
Rpim	0.051	0.411
Number of reflections	8020	767
<I/σ(I)>	13.4	2.5
Completeness [%]	99.8	99.74
Redundancy	8.9	8.4
CC(1/2)	0.999	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M Sodium HEPES pH 7.5, 2% (v/v) PEG 400 and 2.0 M Ammonium sulfate