ISDA: 29VO

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	?	310	the peptide was dissolved in water at pH 7 at a concentration of 5 mg/ml, then diluted to approximately 1 mg/ml with 40% (v/v) acetonitrile in 0.2 M acetate buffer (pH 4) and incubated at 310 K

Unit Cell:

a: 42.039 Å b: 8.614 Å c: 11.654 Å α: 90.000° β: 96.760° γ: 90.000°

Symmetry:

Space Group: C 1 2 1

Crystal Properties:

Matthew's Coefficient: 1.61 Solvent Content: 23.83

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	AB INITIO PHASING	FREE R-VALUE	1.25	20.87	1193	121	95.36	0.0704	0.0842	5.35

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
1.25	20.89	96.96	?	?	16.9	7.64	?	1212	?	?	6.26

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	1.25	1.35	72.87	?	?	?	?	?

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 PhotonJet-R	1.54184	?	?

Software