5TZQ

Crystal Structure of FPV039:Bmf BH3 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	123.602, 41.197, 67.825
Unit cell angles	90.00, 93.14, 90.00

Refinement procedure

Resolution	44.417 - 1.650
R-factor	0.1757
Rwork	0.174
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hw4
RMSD bond length	0.008
RMSD bond angle	0.782
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.910	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.050	1.090
Number of reflections	40942
<I/σ(I)>	10.7	1.1
Completeness [%]	99.9	98.6
Redundancy	3.9	3.9
CC(1/2)	1.000	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.2	293	0.2M Sodium formate pH7.2, 20% PEG3350