6X6U

WOR5 from Pyrococcus furiosus, taurine-bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97
Spacegroup name	P 21 21 2
Unit cell lengths	125.148, 127.501, 140.712
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.162 - 1.944
R-factor	0.1707
Rwork	0.170
R-free	0.19630
Structure solution method	MAD
RMSD bond length	0.013
RMSD bond angle	1.877
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	1.944	2.020
Rmeas	0.293	0.875
Rpim	0.069	0.318
Number of reflections	300670	27757
<I/σ(I)>	16.42	1.97
Completeness [%]	94.7	87.3
Redundancy	15	11.4
CC(1/2)	0.986	0.307

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	7.5	298	0.1 M HEPES sodium pH 7.5, 2% v/v Polyethylene glycol 400, 2.0 M Ammonium sulfate