4NBL

Tailoring Small Molecules for an Allosteric Site on Procaspase-6

Experimental procedure

Experimental method	SINGLE
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 43 21 2
Unit cell lengths	115.784, 115.784, 79.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.563 - 1.756
R-factor	0.1563
Rwork	0.155
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.069
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (dev_1565)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	115.770	115.770	1.850
High resolution limit [Å]	1.756	5.550	1.760
Rmerge		0.031	0.511
Number of reflections	54169
<I/σ(I)>	21	18.7	1.5
Completeness [%]	99.6	100	99
Redundancy	9.2	8.8	8.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	2-Methyl-2,4-pentanediol, 0.3 M Ammonium Phosphate monobasic, 0.1 M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K