3KYX

Joint Xray/neutron crystal structure determination of fully perdeuterated rubredoxin at 295K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	295
Detector technology	IMAGE PLATE
Detector	MAR345
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	34.374, 35.339, 44.111
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.627 - 1.675
R-factor	0.17
Rwork	0.169
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1brf
RMSD bond length	0.005
RMSD bond angle	0.969
Data reduction software	LAUEGEN
Data scaling software	SCALA
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.116	27.120	1.770
High resolution limit [Å]	1.675	5.300	1.675
Rmerge	0.095	0.067	0.099
Total number of observations		1285	425
Number of reflections	6814
<I/σ(I)>	14.9	6.9	7
Completeness [%]	82.3	96.8	34
Redundancy	6.1	5.4	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop			3.8 M sodium/potassium phosphate, hanging drop
1	hanging drop			3.8 M sodium/potassium phosphate, hanging drop