ISDA: 3NEC

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	6.0	289.0	2.4 M ammonium sulfate, 0.1 M sodium citrate, 0.2 M potassium/sodium tartrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 289.0K

Unit Cell:

a: 49.528 Å b: 53.335 Å c: 68.617 Å α: 74.70° β: 73.82° γ: 68.98°

Symmetry:

Space Group: P 1

Crystal Properties:

Matthew's Coefficient: 2.23 Solvent Content: 44.72

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	1.70	26.30	61203	2814	94.01	?	0.19618	26.258

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
1.7	27.0	94	0.073	?	17.18	3.8	?	61203	?	?	19.0

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	1.7	1.76	69.9	?	?	3.0	3.5	?

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	NSLS BEAMLINE X25	0.979	NSLS	X25

Software