Experiment: 3COM

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	10.5	294	1700mM Ammonium sulfate, 300mM Lithium sulfate, 100mM CAPS pH 10.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
3.05	59.74

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm	KV mirrors	2004-06-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.9794	APS	31-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.2	30	90.2	0.118	6.5	3.2		40513			27.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.2	2.32	93.9		0.439	2.7	3.1	6082

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	PDB entry 3CKW	2.2	30	40443	2022	90.2	0.208	0.208	0.244	random

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	1.394
r_bond_refined_d	0.015
r_bond_d_na
r_bond_d_prot
r_angle_d_na
r_angle_d_prot
r_angle_deg
r_angle_deg_na
r_angle_deg_prot
r_dihedral_angle_d

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	1.394
r_bond_refined_d	0.015
r_bond_d_na
r_bond_d_prot
r_angle_d_na
r_angle_d_prot
r_angle_deg
r_angle_deg_na
r_angle_deg_prot
r_dihedral_angle_d
r_dihedral_angle_d_na
r_dihedral_angle_d_prot
r_improper_angle_d
r_improper_angle_d_na
r_improper_angle_d_prot
r_mcbond_it
r_mcangle_it
r_scbond_it
r_scangle_it