5OME

The cryofrozen atomic resolution X-ray crystal structure of the reduced form (Fe2+) perdeuterated Pyrococcus furiosus Rubredoxin in D2O (100K, 0.75 Angstrom resolution)

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	2011-07-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.77
Spacegroup name	P 21 21 21
Unit cell lengths	33.993, 34.803, 43.233
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.363 - 0.747
R-factor	0.1115
Rwork	0.111
R-free	0.12140
Structure solution method	AB INITIO PHASING
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	ACORN
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.800	0.790
High resolution limit [Å]	0.747	0.750
Rmerge	0.054	0.202
Rmeas	0.060	0.266
Rpim	0.027	0.170
Number of reflections	57618	2727
<I/σ(I)>	15.8	3.4
Completeness [%]	85.7	28.3
Redundancy	4.3	1.7
CC(1/2)	0.997	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	SEEDED 3.4M EQUIMOLAR NA/K PHOSPHATE BUFFER