3RZ6

Neutron structure of perdeuterated rubredoxin using 40 hours 1st 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)	3.3 - 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	21.766 - 1.750
R-factor	0.2092
Rwork	0.208
R-free	0.23810
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3kyw
RMSD bond length	0.016
RMSD bond angle	1.234
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]	27.243	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.117	0.164
Number of reflections	4781
<I/σ(I)>		2.9
Completeness [%]	74.1	30.5
Redundancy	3.3	1.3

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