3KYV

Denovo X-ray crystal structure determination of H-labeled perdeuterated rubredoxin at 100K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-09
Detector	MAR
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	33.789, 34.415, 43.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.010 - 1.100
R-factor	0.129
Rwork	0.128
R-free	0.14700
Structure solution method	SAD
RMSD bond length	0.024
RMSD bond angle	1.951
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.073	43.080	1.160
High resolution limit [Å]	1.100	3.480	1.100
Rmerge	0.103	0.089	0.130
Total number of observations		5321	14410
Number of reflections	20908
<I/σ(I)>	14	6.7	4.8
Completeness [%]	99.5	96.8	97.4
Redundancy	6.2	7.4	4.9

Crystallization Conditions

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