ISDA: 39PE

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	8.5	291	Morpheus Fusion D6: 20% (v/v) Ethylene glycol; 10 % (w/v) PEG 8000; 0.04M Imidazole; 0.06M MES monohydrate (acid) pH 6.5; 0.3% w/v NDSB 195, 0.3% w/v NDSB 201, 0.3% w/v NDSB 211, 0.3% w/v NDSB 221, 0.3% w/v NDSB 256 , CoimA.00961.a.A2.PW39528 at 13.2 mg/mL. cocrystallization with 225 mM Uridine 5'-monophosphate (UMP) and 20 mM Magnesium chloride hexahydrate. plate 21394 and G9 drop 2, Puck: PSL-0108, Cryo: direct.

Unit Cell:

a: 76.542 Å b: 76.542 Å c: 176.111 Å α: 90.00° β: 90.00° γ: 90.00°

Symmetry:

Space Group: P 43 21 2

Crystal Properties:

Matthew's Coefficient: 4.71 Solvent Content: 73.87

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	2.40	46.58	21229	1085	99.82	0.2178	0.2443	?

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
2.40	46.58	100.0	0.104	?	23.2	25.9	?	21331	?	?	?

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	2.40	2.49	?	100.0	?	?	25.6	?

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