5NW3

The cryofrozen atomic resolution X-ray crystal structure of perdeuterated Pyrococcus furiosus Rubredoxin (100K, 0.59A 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	2012-07-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.619920
Spacegroup name	P 21 21 21
Unit cell lengths	33.622, 34.533, 43.071
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.535 - 0.590
R-factor	0.1351
Rwork	0.135
R-free	0.14580
RMSD bond length	0.006
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	ACORN
Refinement software	PHENIX ((1.10_2142: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.070	0.600
High resolution limit [Å]	0.590	0.590
Rmerge	0.042	0.427
Rmeas	0.051	0.578
Rpim	0.020	0.369
Number of reflections	115950	5865
<I/σ(I)>	17.7	2.1
Completeness [%]	85.6	30.3
Redundancy	5.5	2.2
CC(1/2)	0.999	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	seeded 3.4M equimolar Na/K phosphate buffer