6IAH

Phosphatase Tt82 from Thermococcus thioreducens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 2
Unit cell lengths	66.330, 117.000, 33.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.870 - 1.750
R-factor	0.1874
Rwork	0.185
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Generic Helix
RMSD bond length	0.017
RMSD bond angle	1.669
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	Arcimboldo (LITE)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.870	43.870	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.057	0.030	0.473
Rmeas	0.061	0.033	0.510
Number of reflections	27374	371	1997
<I/σ(I)>	18.39	49.56	3.63
Completeness [%]	99.9	98.9	99.7
Redundancy	7.185	6.305	7.134
CC(1/2)	0.999	0.998	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	0.2 M Magnesium chloride hexahydrate, 25% w/v Polyethyleneglycol 3350, 0.1 M Tris pH 8.5