6U6F

The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2019-08-15
Detector	MARRESEARCH
Wavelength(s)	0.97856
Spacegroup name	P 61 2 2
Unit cell lengths	68.450, 68.450, 363.650
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.070 - 2.900
R-factor	0.24
Rwork	0.238
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pqk
RMSD bond length	0.008
RMSD bond angle	0.890
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	2.950
High resolution limit [Å]	2.900	7.870	2.900
Rmerge	0.120	0.055	0.706
Rmeas	0.124	0.056	0.727
Rpim	0.028	0.012	0.170
Total number of observations	220047
Number of reflections	12245	760	582
<I/σ(I)>	6.6
Completeness [%]	99.9	98.6	100
Redundancy	18	19.2	16.8
CC(1/2)		0.999	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG3350 20-22.5%, 0.1 M Bis-Tris 6.5, 0.28 M Ammonium acetate