6IWB

Crystal structure of a computationally designed protein (LD3) in complex with BCL-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	129.718, 129.718, 80.291
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.025 - 2.500
R-factor	0.2408
Rwork	0.239
R-free	0.27490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.768
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.083	0.042	0.224
Rmeas	0.086	0.044	0.257
Rpim	0.022	0.010	0.119
Number of reflections	25890	1556	616
<I/σ(I)>	6.8
Completeness [%]	85.6	98.6	41.6
Redundancy	9.2	16.4	2.4
CC(1/2)		1.000	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	17% PEG2000, 0.1M Sodium Succinate (pH 5.5), 0.32M Ammonium Sulfate