9PW7

Myeloid cell leukemia-1 (Mcl-1) complexed with compound 13

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	97.787, 136.366, 38.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.503 - 1.950
R-factor	0.1909
Rwork	0.189
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.647
Data reduction software	HKL-2000
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.110	0.511
Rmeas	0.118	0.565
Rpim	0.041	0.234
Number of reflections	38279	27502
<I/σ(I)>	12.2	2.3
Completeness [%]	99.5	99
Redundancy	7	5.2
CC(1/2)	0.994	0.306

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	25-30% PEG3350, 0.1 M Bis-TRIS pH 6.5, 0.2 M MgCl2