6HF6

Crystal structure of the Protease 1 (E29A,E60A,E80A) from Pyrococcus horikoshii co-crystallized with Tb-Xo4.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.648
Spacegroup name	P 41 21 2
Unit cell lengths	124.620, 124.620, 130.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 2.000
R-factor	0.163
Rwork	0.162
R-free	0.18100
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.990	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.160
Rpim	0.036	0.300
Number of reflections	69275
<I/σ(I)>	14.3
Completeness [%]	99.5
Redundancy	18.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	Protein concentration : 10 mg.ml-1 Crystallization drop : 1.5 ul of protein and 1.5 ul of the precipitant. Crystallization solution : 2.8 to 3.4 Sodium malonate pH 5.5. Note : Tb-Xo4 was solubilized with the protein solution for a final concentration of 10 mM, 1 hour before to perform the crystallization drop.