5UJB

Structure of a Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin

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	2016-03-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	58.844, 182.338, 58.925
Unit cell angles	90.00, 105.15, 90.00

Refinement procedure

Resolution	28.757 - 2.700
R-factor	0.1774
Rwork	0.174
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k2c
RMSD bond length	0.014
RMSD bond angle	1.776
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.439	2.750
High resolution limit [Å]	2.700	2.700
Rmerge	0.086	0.385
Rpim	0.050	0.276
Number of reflections	30593	1351
<I/σ(I)>	17.87	1.82
Completeness [%]	92.8	81.4
Redundancy	3	2.1
CC(1/2)	0.960	0.389

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	293	25-30% PEG3350, 50 mM K2PO4