ISDA: 9PKS

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	?	291	0.1M Na citrate tribasic dihydrate pH5.6, 20% 2-Propanol, 20% PEG4K

Unit Cell:

a: 78.252 Å b: 96.724 Å c: 85.870 Å α: 90.000° β: 114.559° γ: 90.000°

Symmetry:

Space Group: P 1 21 1

Crystal Properties:

Matthew's Coefficient: 2.47 Solvent Content: 50.19

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	1.80	29.80	106527	5554	98.70	0.1541	0.1838	19.25

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
1.8	30	99	?	?	27.4	3.9	?	107678	?	?	18.19

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	1.8	1.83	?	?	?	?	?	?

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-007 HF	1.5418	?	?

Software