ISDA: 1HX9

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	6.9	277	15% PEG 8000, 200 MM MG(OAC)2, 100 MM MOPSO, 1MM DTT, 1 MM 1-HYDROXYFARNESYL PHOSPHONATE, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Unit Cell:

a: 125.820 Å b: 125.820 Å c: 122.410 Å α: 90.00° β: 90.00° γ: 90.00°

Symmetry:

Space Group: P 41 21 2

Crystal Properties:

Matthew's Coefficient: 3.85 Solvent Content: 68.03

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	FOURIER SYNTHESIS	THROUGHOUT	3.50	50.00	11109	519	86.7	0.206	0.247	31.0

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
3.0	25.5	85.4	?	0.123	3.6	2.3	?	17178	?	-2	9.7

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	3.0	3.11	76.1	?	0.471	0.84	?	1481

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	MACSCIENCE	?	?	?

Software