4K9F

Neutron structure of Perdeuterated Rubredoxin refined against 1.75 resolution data collected on the new IMAGINE instrument at HFIR, ORNL

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	OTHER
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2013-01-01
Detector	QLD: IMAGINE CG4D HFIR
Wavelength(s)	2.78 - 4.0
Spacegroup name	P 21 21 21
Unit cell lengths	33.822, 34.803, 43.351
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.139 - 1.750
R-factor	0.2029
Rwork	0.199
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kyw
RMSD bond length	0.013
RMSD bond angle	0.994
Data reduction software	LAUEGEN
Data scaling software	SCALA
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.140	1.840
High resolution limit [Å]	1.750	1.750
Rmerge	0.127	0.185
Number of reflections	4095
<I/σ(I)>	7	3.7
Completeness [%]	76.4	54.1
Redundancy	3.5	2.2

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