ISDA: 3SEF

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	7.5	295	Protein: 6.8 mg/mL in 10 mM Tris/HCl pH 8.3, 0.25 M NaCl, 5 mM BME. Soak: 5 mM NADPH, 5 mM dehydroshikimate. Crystallization: PEGsII (B11: 0.2 M Na acetate, 0.1 M HEPES pH 7.5, 20 % (w/v) PEG3000, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Unit Cell:

a: 76.030 Å b: 86.079 Å c: 81.018 Å α: 90.00° β: 92.85° γ: 90.00°

Symmetry:

Space Group: P 1 21 1

Crystal Properties:

Matthew's Coefficient: 2.00 Solvent Content: 38.64

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	2.40	29.48	38956	2059	99.70	0.23666	0.27560	57.938

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
2.4	30.0	99.9	0.055	?	18.92	3.8	41040	41040	?	-3.0	?

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	2.40	2.44	100	?	?	2.31	3.8	?

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
SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97872	APS	21-ID-G

Software