ISDA: 9TN7

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	6.5	293.15	Prior to crystallisation, fresh sample was centrifuged at 13 000 g for 3 min to remove macro-aggregates and dust. The sample was crystallised in an anaerobic chamber filled with a N2/H2 (97:3%) atmosphere, 20 degrees Celsius. The crystallisation was done in 96-Well MRC 2-Drop polystyrene plates (SWISSCI) containing 90 uL of crystallisation solution in the reservoir. 0.7 uL of enzyme 6.5 mg/ml + 1 mM FAD was mixed with 0.7 uL of the crystallisation solution. The crystallisation solution contained 45 % w/v Pentaerythritol Propoxylate (5/4 PO/OH), 100 mM MES pH 6.5, and 400 mM Potassium chloride. The crystals appeared in 7 to 12 days.

Unit Cell:

a: 102.200 Å b: 114.110 Å c: 136.710 Å α: 90.00° β: 90.00° γ: 90.00°

Symmetry:

Space Group: I 2 2 2

Crystal Properties:

Matthew's Coefficient: 2.86 Solvent Content: 57.07

Refinement Statistics

Diffraction ID	Structure Solution Method	Cross Validation Method	Resolution Limit (High)	Resolution Limit (Low)	Number of Reflections (Observed)	Number of Reflections (R-free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	1.58	42.32	89621	4514	81.80	0.1394	0.1672	33.15

Data Collection

Overall

Resolution Limit (High)	Resolution Limit (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1.58	87.60	94.8	0.124	?	11.4	13.5	?	89629	?	?	?

Highest Resolution Shell

#	Resolution Limits (Low)	Resolution Limits (High)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.58	1.71	52.6	?	?	1.5	13.8	?

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		100 K			?

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1	1.0332	SOLEIL	PROXIMA 1

Software