4ZA4

Structure of A. niger Fdc1 with the prenylated-flavin cofactor in the iminium form.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-09
Detector	PSI PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 21 21 2
Unit cell lengths	95.990, 63.930, 87.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.820 - 1.220
R-factor	0.14652
Rwork	0.146
R-free	0.16111
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.028
RMSD bond angle	2.384
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.820	1.250
High resolution limit [Å]	1.220	1.220
Rpim	0.037	0.354
Number of reflections	152260
<I/σ(I)>	11.2	2
Completeness [%]	100.0	99.99
Redundancy	6.1	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Initial screening of 0.3 microl 14 mg/ml A. niger Fdc1 in 100 mM NaCl, 25 mM Tris pH 7.5 and 0.3 microl reservoir solution at 4C resulted in a number of hits including PACT condition F4 (molecular dimensions). Seed stock produced from these crystals was used in an optimization screen based around 0.2 M potassium thiocyanate, Bis-Tris propane 6.5, 20 % w/v PEG 3350 mixing 0.05 microl seed stock, 0.25 microl protein solution and 0.3 microl reservoir solution at 4C.