7XGE

Crystal structure of MCL-1 in complex with computationally designed inhibitor protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97959
Spacegroup name	P 1
Unit cell lengths	67.990, 74.770, 92.160
Unit cell angles	70.83, 89.59, 67.58

Refinement procedure

Resolution	29.460 - 2.380
R-factor	0.2042
Rwork	0.202
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	design model
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.460	2.470
High resolution limit [Å]	2.380	2.380
Number of reflections	61301	6115
<I/σ(I)>	14
Completeness [%]	97.4
Redundancy	3.6
CC(1/2)	0.990	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)