7JMT

Crystal structure of schistosome BCL-2 bound to ABT-737

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-14
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	100.021, 67.789, 100.907
Unit cell angles	90.00, 118.79, 90.00

Refinement procedure

Resolution	86.470 - 2.750
R-factor	0.2347
Rwork	0.234
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qbr
RMSD bond length	0.012
RMSD bond angle	1.958
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.430	2.880
High resolution limit [Å]	2.750	2.750
Number of reflections	30852	4063
<I/σ(I)>	6.3	0.7
Completeness [%]	99.4	99.1
Redundancy	3.8	3.8
CC(1/2)	0.996	0.364

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	sBCL-2:1, 1.6M dipotassium hydrogen phosphate, 0.4M sodium dihydrogen phosphate, 0.2M NaCl, 0.1M imidazole, pH8.0