5MES

MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-15
Detector	DECTRIS PILATUS3 X 1M
Wavelength(s)	0.97626
Spacegroup name	C 1 2 1
Unit cell lengths	168.470, 40.330, 102.840
Unit cell angles	90.00, 126.11, 90.00

Refinement procedure

Resolution	81.020 - 2.240
R-factor	0.182
Rwork	0.180
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.110
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.020	2.300
High resolution limit [Å]	2.240	2.240
Rmerge	0.060	0.709
Rmeas	0.083
Rpim	0.057
Number of reflections	27132
<I/σ(I)>	11.7
Completeness [%]	99.4
Redundancy	3.3	3.3
CC(1/2)		0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 8K 10%w/v, PEG 1500 10%w/v