3F1L

The 0.95 A structure of an oxidoreductase, yciK from E.coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-26
Detector	MAR CCD 300 mm
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	53.871, 66.803, 65.053
Unit cell angles	90.00, 109.03, 90.00

Refinement procedure

Resolution	34.136 - 0.950
R-factor	0.171
Rwork	0.171
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f1k ycik structure at 2.6A resolution solved by MAD and SAD phasing
RMSD bond length	0.005
RMSD bond angle	0.915
Data scaling software	d*TREK
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.240	45.240	0.980
High resolution limit [Å]	0.950	2.050	0.950
Rmerge	0.062	0.035	0.385
Total number of observations		104905	105870
Number of reflections	236813
<I/σ(I)>	8.9	31.1	2.8
Completeness [%]	86.7	85.4	80.9
Redundancy	4.44	4.33	4.54

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1M HEPES pH 7.5, 0.1M sodium nitrate, 16 % w/v polyethylene glycol 8000, vapor diffusion, hanging drop, temperature 295K