9O16

Crystal Structure of human BCL-2 (R129L) mutant in complex with a stapled BAD BH3 peptide BAD SAHB 4.2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-04
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9202
Spacegroup name	P 31 2 1
Unit cell lengths	55.190, 55.190, 156.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.800 - 1.730
R-factor	0.1821
Rwork	0.180
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.061
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.800	1.760
High resolution limit [Å]	1.730	1.730
Rmerge	0.096	2.594
Rmeas	0.100	2.699
Rpim	0.028	0.741
Total number of observations	373652	18918
Number of reflections	29842	1442
<I/σ(I)>	14.5	1.2
Completeness [%]	100.0
Redundancy	12.5	13.1
CC(1/2)	0.999	0.294

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG-3350, 200 mM Ammonium sulfate, 100 mM Tris, pH 8.5