ISDA: 12SS

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	5.5	291	Berkeley D6: 25% (w/v) PEG 3350, 100 mM MES pH 5.5, 200 mM Ammonium acetate. ChtrB.20815.a.B1.PW39484 at 13.5 mg/mL. Metal assigned as Mn acquired from expression. P31 twinned, plate 20585 D6 drop1, Puck: PSL-2101, Cryo: 20% PEG 200 + 80% crystallant

Unit Cell:

a: 92.805 Å b: 92.805 Å c: 125.765 Å α: 90.00° β: 90.00° γ: 120.00°

Symmetry:

Space Group: P 31

Crystal Properties:

Matthew's Coefficient: 2.21 Solvent Content: 44.42

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	2.01	46.40	161236	7734	100.00	0.1562	0.1965	?

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
2.01	46.40	100.0	0.126	?	14.8	10.7	?	161236	?	?	?

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	2.01	2.06	?	100.0	?	?	10.9	?

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	NSLS-II BEAMLINE 19-ID	0.9786	NSLS-II	19-ID

Software