ISDA: 9OBF

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	7.0	289	Screen MCSG4 - condition C9: 0.1 M Bis-Tris Propane:HCl and 60% (v/v) Microlytic mix; (Microlytic mix: 1.8305 M Malonic Acid, 0.25 M Ammonium Citrate Tribasic, 0.12 M Succinic Acid, 0.3 M DL-Malic Acid, 0.4 M Sodium Acetate Trihydrate, 0.5 M Sodium Formate, 0.16 M Ammonium Tartrate Dibasic)

Unit Cell:

a: 161.130 Å b: 161.130 Å c: 330.280 Å α: 90.000° β: 90.000° γ: 120.000°

Symmetry:

Space Group: P 63 2 2

Crystal Properties:

Matthew's Coefficient: 6.85 Solvent Content: 82

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	3.25	47.97	40644	2036	99.59	0.1949	0.2117	67.91

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
3.25	48.0	99.8	0.197	?	9.5	12.4	?	40748	?	?	64.24

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	3.25	3.31	99.9	?	?	1.6	10.0	?

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	0.97857	NSLS-II	19-ID

Software