5C0L

Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-08
Detector	ADSC QUANTUM 4
Wavelength(s)	.9834
Spacegroup name	P 41 2 2
Unit cell lengths	71.571, 71.571, 105.666
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.570 - 2.600
R-factor	0.20144
Rwork	0.200
R-free	0.23234
RMSD bond length	0.011
RMSD bond angle	1.419
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.570	2.630
High resolution limit [Å]	2.590	2.590
Rmerge	0.071	0.335
Number of reflections	8972
<I/σ(I)>	7.8	2.2
Completeness [%]	99.5	99.5
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	3.9M NaCl, 0.1M HEPES/NaOHpH=7.5