4NBK

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	2010-01-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 43 21 2
Unit cell lengths	115.700, 115.700, 79.691
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.630 - 1.936
R-factor	0.1618
Rwork	0.160
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.992
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1492)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	115.742	115.742	2.040
High resolution limit [Å]	1.936	6.120	1.940
Rmerge		0.033	0.501
Number of reflections	40739
<I/σ(I)>	15.7	16.2	1.6
Completeness [%]	100.0	99.8	100
Redundancy	7.1	6.4	6.6

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