Experiment: 2CN3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2CN2	PDB ENTRY 2CN2

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				20% PEG3350, HEPES PH 7.5, 0.2M KSCN

Crystal Properties
Matthews coefficient	Solvent content
3.03	59

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	CCD	MARRESEARCH		2005-07-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	1.95	57.07	100	0.15	14.3	11.5		142508		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)
1	1.95	2.06	100		0.53	4.6	11.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation 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	THROUGHOUT	PDB ENTRY 2CN2	1.95	19.96	135190	7146	100	0.18	0.178	0.204	RANDOM	15.64

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]
					0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.579
r_dihedral_angle_4_deg	16.194
r_dihedral_angle_3_deg	13.021
r_dihedral_angle_1_deg	9.503
r_scangle_it	2.025
r_angle_refined_deg	1.375
r_scbond_it	1.302
r_mcangle_it	0.875
r_mcbond_it	0.558
r_nbtor_refined	0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.579
r_dihedral_angle_4_deg	16.194
r_dihedral_angle_3_deg	13.021
r_dihedral_angle_1_deg	9.503
r_scangle_it	2.025
r_angle_refined_deg	1.375
r_scbond_it	1.302
r_mcangle_it	0.875
r_mcbond_it	0.558
r_nbtor_refined	0.31
r_nbd_refined	0.194
r_symmetry_vdw_refined	0.162
r_xyhbond_nbd_refined	0.111
r_symmetry_hbond_refined	0.11
r_chiral_restr	0.104
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
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