ISDA: 9SPL

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	6.5	293.15	0.1 M imidazole, 0.1 M MES pH 6.5, 30 mM MgCl2, 30 mM CaCl2, 12.5% (v/v) 2-methyl-2,4-pentanediol (MPD), 12.5% (w/v) polyethylene glycol 1000, 12.5% (w/v) polyethylene glycol 3350 (Morpheus screen, Molecular Dimensions). Protein concentration: 120 uM in 0.1 M phosphate buffer (pH 8.0), 0.1 M NaCl. Hanging drop vapor diffusion mixing 1:1 protein and precipitant solution

Unit Cell:

a: 57.802 Å b: 94.757 Å c: 69.381 Å α: 90.00° β: 104.85° γ: 90.00°

Symmetry:

Space Group: P 1 21 1

Crystal Properties:

Matthew's Coefficient: 2.3 Solvent Content: 46.6

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	THROUGHOUT	1.46	34.272	124799	6241	99.85	0.1437	0.1781	?

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
1.43	100	99.8	0.043	?	17.4	3.8	?	131040	?	?	21.56

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	1.46	1.50	99.8	?	?	2.1	3.7	?

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		101.15 K			?

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	BESSY BEAMLINE 14.1	0.9184	BESSY	14.1

Software