ISDA: 9WEC

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	6.5	293	Morpheus II-B1: 0.1 M Buffer System 4 pH 6.5 (MOPSO, Bis-Tris), 35% Precipitant Mix 5 (0% w/v PEG 3000, 40% v/v 1, 2, 4- Butanetriol, 2% w/v NDSB 256) 2 mM Divalents II (0.005 M Manganese(II) chloride tetrahydrate, 0.005 M Cobalt(II) chloride hexahydrate , 0.005 M Nickel(II) chloride hexahydrate, 0.005 M Zinc acetate dihydrate)

Unit Cell:

a: 139.032 Å b: 139.032 Å c: 273.339 Å α: 90.00° β: 90.00° γ: 120.00°

Symmetry:

Space Group: P 61 2 2

Crystal Properties:

Matthew's Coefficient: 3.07 Solvent Content: 59.92

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	2.391	110.188	61528	3049	98.71	0.1936	0.2244	?

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
2.391	120.405	99.8	?	?	13.2	40.7	?	62198	?	?	?

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	2.391	2.432	98.1	?	?	?	38.8	?

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	DIAMOND BEAMLINE I03	0.97625	Diamond	I03

Software