4NBN

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)	0.97740
Spacegroup name	P 43 21 2
Unit cell lengths	115.807, 115.807, 79.672
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.750
R-factor	0.1604
Rwork	0.159
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.298
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.8.4_1492)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.053	0.033	0.458
Number of reflections	104780
<I/σ(I)>	16.1
Completeness [%]	98.9	99.9	91.8
Redundancy	5	5	4.3

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