ISDA: 3CMI

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	4.6	289	0.2M Ammonium Acetate, 0.1M Sodium Acetate trihydrate, pH4.6, 30% polyethylene glycol 4000, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Unit Cell:

a: 39.570 Å b: 64.880 Å c: 72.020 Å α: 90.00° β: 90.00° γ: 90.00°

Symmetry:

Space Group: P 21 21 21

Crystal Properties:

Matthew's Coefficient: 2.35 Solvent Content: 47.62

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	2.02	34.68	8294	418	68.58	0.22597	0.25602	37.304

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
2.00	39.56	93.9	0.057	0.064	?	4.8	?	12069	?	2.0	30.674

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	2.00	2.11	81.5	?	0.376	3.6	4.5	1518

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	1.5418	?	?

Software