3RYG

128 hours neutron structure of perdeuterated rubredoxin

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)	3.3 - 4.2
Spacegroup name	P 21 21 21
Unit cell lengths	34.370, 35.340, 44.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.111 - 1.750
R-factor	0.1816
Rwork	0.181
R-free	0.19960
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3kyw
RMSD bond length	0.009
RMSD bond angle	1.203
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]	27.120	1.720
High resolution limit [Å]	1.675	1.675
Rmerge	0.095	0.099
Number of reflections	5311
<I/σ(I)>	14.9	4.1
Completeness [%]	82.3	34
Redundancy	6.1	1.4

Crystallization Conditions

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