ISDA: 6XNM

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	7	298	Crystallization drops were prepared by mixing 2 uL of stock peptide solution with 2 uL of mother liquor and allowed to equilibrate at 298 K over a well containing 500 uL of mother liquor. The stock peptide solution (total concentration 1.5 mM) was prepared by mixing 2:1 ratios of the A16 peptide with me-F16 in 10 mM potassium phosphate, 100 mM potassium chloride pH 7.0.

Unit Cell:

a: 59.553 Å b: 34.482 Å c: 46.936 Å α: 90.000° β: 100.650° γ: 90.000°

Symmetry:

Space Group: C 1 2 1

Crystal Properties:

Matthew's Coefficient: 2.16 Solvent Content: 43.13

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	2.25	13.77	7562	756	87.00	0.2383	0.3581	35.83

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
2.25	13.77	91.53	0.04139	?	20.01	1.9	?	7950	?	?	22.67

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	2.25	2.33	91.42	?	?	9.6	1.9	?

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
ROTATING ANODE	RIGAKU MICROMAX-003	1.5418	?	?

Software