3SS2

Neutron structure of perdeuterated rubredoxin using 48 hours 3rd pass data

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ILL BEAMLINE LADI III
Synchrotron site	ILL
Beamline	LADI III
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2008-05-07
Detector	MAATEL QLD: LADI-III
Wavelength(s)	3.2 - 4.2
Spacegroup name	P 21 21 21
Unit cell lengths	33.920, 34.928, 43.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.334 - 1.750
R-factor	0.212
Rwork	0.210
R-free	0.24240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3kyw
RMSD bond length	0.011
RMSD bond angle	1.183
Data reduction software	LAUEGEN
Data scaling software	SCALA
Refinement software	PHENIX ((phenix.refine: 2010_05_02_2130))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.760	1.740
High resolution limit [Å]	1.650	1.650
Rmerge		0.171
Number of reflections	4550
<I/σ(I)>	9.5	3.9
Completeness [%]	70.2	24.7
Redundancy	4.1	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20 mg/ml rubredoxin in 1.9m sodium/potassium phosphate sitting drop equilibrated against 3.8 m sodium/potassium phosphate reservoir, VAPOR DIFFUSION, SITTING DROP, temperature 293K