ISDA: 8UR4

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	8.5	291	Index A4: 0.1 M BIS-TRIS pH 6.5, 2.0 M Ammonium sulfate. TrvaA.00834.a.UX1.PW39224 at 35.4 mg/mL. 5 mM Sodium 4-OH-phenyl-pyruvate added to the protien prior to crystallization. No electron density for the ligand was observed. Plate: 13644 well A4 drop 1, Puck: PSL-0107, Cryo: 2.5M Lithium sulfate

Unit Cell:

a: 109.871 Å b: 109.871 Å c: 125.883 Å α: 90.00° β: 90.00° γ: 90.00°

Symmetry:

Space Group: I 41 2 2

Crystal Properties:

Matthew's Coefficient: 2.13 Solvent Content: 42.33

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	2.55	82.78	12901	646	99.96	0.2547	0.2800	?

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
2.55	82.78	100.0	0.129	?	14.8	16.4	?	12918	?	?	?

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	2.55	2.62	?	100.0	?	?	15.8	?

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	NSLS-II BEAMLINE 19-ID	0.9795	NSLS-II	19-ID

Software