6BW8

Mcl-1 complexed with small molecules

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	2015-10-25
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	39.178, 135.397, 95.750
Unit cell angles	90.00, 90.12, 90.00

Refinement procedure

Resolution	40.000 - 2.900
R-factor	0.238
Rwork	0.235
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zbf
RMSD bond length	0.006
RMSD bond angle	0.992
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.950
High resolution limit [Å]	2.900	2.900
Rmerge	0.083	0.328
Rmeas	0.095	0.403
Rpim	0.046	0.227
Number of reflections	19873	846
<I/σ(I)>	12.9
Completeness [%]	98.6	76
Redundancy	3.5	2.3
CC(1/2)	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	20%-30% PEG3350, Magnesium chloride, Bis-Tris