Experiment: 2CNS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5		15-30% PEG400 (W TO V), 200 MM K/PHOSPHATE, PH 4-5.5

Crystal Properties
Matthews coefficient	Solvent content
3.1	60.3

Symmetry
Space Group	H 3 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	IMAGE PLATE	MARRESEARCH RAXIS IV	OSMIC CONFOCAL MAXFLUX OPTICS		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200B

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	2.5	40	100	0.06	42.8	19.6		21895

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)
1	2.5	2.57	100		0.32	10.6	19.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SIRAS	THROUGHOUT	2.5	99.01	21895	1185	100	0.206	0.203	0.262	RANDOM	32.15

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]
0.67	0.33		0.67		-1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.069
r_dihedral_angle_4_deg	18.377
r_dihedral_angle_3_deg	16.469
r_dihedral_angle_1_deg	6.33
r_scangle_it	2.836
r_scbond_it	1.791
r_angle_refined_deg	1.487
r_mcangle_it	1.055
r_mcbond_it	0.608
r_nbtor_refined	0.315

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.069
r_dihedral_angle_4_deg	18.377
r_dihedral_angle_3_deg	16.469
r_dihedral_angle_1_deg	6.33
r_scangle_it	2.836
r_scbond_it	1.791
r_angle_refined_deg	1.487
r_mcangle_it	1.055
r_mcbond_it	0.608
r_nbtor_refined	0.315
r_nbd_refined	0.201
r_symmetry_vdw_refined	0.19
r_xyhbond_nbd_refined	0.159
r_symmetry_hbond_refined	0.146
r_chiral_restr	0.098
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded