4TNO

Hypothetical protein PF1117 from Pyrococcus Furiosus: Structure solved by sulfur-SAD using Swiss Light Source Data

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-30
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	2.066
Spacegroup name	P 41 21 2
Unit cell lengths	47.210, 47.210, 82.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.948 - 2.140
R-factor	0.2577
Rwork	0.253
R-free	0.30530
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.338
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXDE
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.140
Rmerge	0.034	0.523
Number of reflections	10426
<I/σ(I)>	71.7	2.2
Completeness [%]	97.1	65.2
Redundancy	76.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	291	1 MICROLITER DROPS CONTAINING EQUAL VOLUMES OF PROTEIN SOLUTION (10 MG/ML) AND A PRECIPITANT SOLUTION CONTAINING 0.1M SODIUM CITRATE BUFFER CONTAINING 0.1 M CHES