5WAN

Crystal Structure of a flavoenzyme RutA in the pyrimidine catabolic pathway

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 31 2 1
Unit cell lengths	87.850, 87.850, 96.368
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.707 - 1.798
R-factor	0.1486
Rwork	0.147
R-free	0.17210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1TVL and 1YW1
RMSD bond length	0.006
RMSD bond angle	0.822
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MrBUMP
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.707	1.860
High resolution limit [Å]	1.798	1.798
Rmerge	0.083	0.369
Number of reflections	39453	3198
<I/σ(I)>	19.4	3.7
Completeness [%]	97.6	80
Redundancy	5.4	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	2 mM FMN, 1.5 M ammonium sulfate, and 100 mM MES pH 6.0