3P45

Crystal structure of apo-caspase-6 at physiological pH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	81.230, 161.240, 88.920
Unit cell angles	90.00, 94.80, 90.00

Refinement procedure

Resolution	29.958 - 2.530
R-factor	0.2101
Rwork	0.207
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.742
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.958	29.958	2.670
High resolution limit [Å]	2.530	8.000	2.530
Rmerge		0.032	0.550
Total number of observations		6917	30684
Number of reflections	75818
<I/σ(I)>	8	16.4	1.4
Completeness [%]	99.8	97.1	99.8
Redundancy	2.9	2.9	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	3.3 M sodium nitrate, 0.1 M Tris, 0.5 % ethyl acetate, 5 mM THP, pH 7.4, vapor diffusion, hanging drop, temperature 293K