1BU5

X-RAY CRYSTAL STRUCTURE OF THE DESULFOVIBRIO VULGARIS (HILDENBOROUGH) APOFLAVODOXIN-RIBOFLAVIN COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.5
Synchrotron site	SRS
Beamline	PX9.5
Temperature [K]	295
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	94.380, 62.310, 77.420
Unit cell angles	90.00, 127.26, 90.00

Refinement procedure

Resolution	10.000 - 1.830
R-factor	0.169
Rwork	0.167
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	WILD TYPE FLAVODOXIN COORDINATES NOT DEPOSITED [M.A.WALSH PH.D THESIS NATIONAL UNIVERSITY OF IRELAND (1994)] BUT ESSENTIALLY IDENTICAL TO PDB ENTRY 2FX2
RMSD bond length	0.017
RMSD bond angle	0.048
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CCP4

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.830	1.830
Rmerge	0.042	0.230
Total number of observations	72050 *
Number of reflections	26539
<I/σ(I)>	15.3	2.5
Completeness [%]	79.9	83.2
Redundancy	1.5	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8 *		CRYSTALS WERE GROWN USING THE HANGING DROP METHOD OF VAPOUR DIFFUSION FROM TRIALS WITH AMMONIUM SULPHATE IN THE CONCENTRATION RANGE 60-80% SATURATION IN 50MM SODIUM PHOSPHATE BUFFER PH 8.0 CONTAINING 1MM EDTA WITH A PROTEIN CONCENTRATION OF 10-15MG/ML. CRYSTALS APPEAR OVER 1-3 DAYS., pH 7.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	ammonium sulfate	60-80 (%sat)
2	1	drop	sodium phosphate	50 (mM)
3	1	drop	EDTA	1 (mM)
4	1	drop	protein	10-15 (mg/ml)