4N7J

Tailoring Small Molecules for an Allosteric Site on Procaspase-6

Experimental procedure

Experimental method	SINGLE
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-16
Detector	ADSC
Wavelength(s)	0.97946
Spacegroup name	P 43 21 2
Unit cell lengths	116.004, 116.004, 79.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.027 - 1.673
R-factor	0.1582
Rwork	0.157
R-free	0.18210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.612
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]	116.023	116.023	1.760
High resolution limit [Å]	1.673	5.290	1.670
Rmerge		0.018	0.535
Total number of observations		19496	86984
Number of reflections	63027
<I/σ(I)>	32.6	32.7	1.4
Completeness [%]	100.0	99.7	99.9
Redundancy	9.7	8.8	9.6

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