4N6G

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 QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 43 21 2
Unit cell lengths	116.083, 116.083, 79.526
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.083 - 2.142
R-factor	0.1806
Rwork	0.179
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.382
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]	116.215	116.215	2.260
High resolution limit [Å]	2.142	6.770	2.140
Rmerge		0.018	0.551
Number of reflections	30628
<I/σ(I)>	24	33.8	1.4
Completeness [%]	100.0	100	100
Redundancy	9.4	8.6	8.7

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