Experiment: 1ZN9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	15.0 % (V/V) glycerol, 25.5 % (w/V) polyethylene glycol 4000, 0.17 mol/L sodium acetate and 0.085 mol/L Tris-HCl pH 8.5 , VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.06	39.93

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		IMAGE PLATE	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.05	28.52				20179	20179

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.05	28.52	19146	1032	94.1	0.15436	0.15436	0.15064	0.22514	RANDOM	27.082

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]
-0.15			0.24		-0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.104
r_dihedral_angle_4_deg	20.205
r_dihedral_angle_3_deg	16.617
r_dihedral_angle_1_deg	6.526
r_scangle_it	3.404
r_scbond_it	2.338
r_angle_refined_deg	1.793
r_mcangle_it	1.455
r_mcbond_it	1.007
r_angle_other_deg	0.965

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.104
r_dihedral_angle_4_deg	20.205
r_dihedral_angle_3_deg	16.617
r_dihedral_angle_1_deg	6.526
r_scangle_it	3.404
r_scbond_it	2.338
r_angle_refined_deg	1.793
r_mcangle_it	1.455
r_mcbond_it	1.007
r_angle_other_deg	0.965
r_symmetry_vdw_other	0.3
r_symmetry_hbond_refined	0.277
r_mcbond_other	0.233
r_symmetry_vdw_refined	0.22
r_nbd_refined	0.2
r_xyhbond_nbd_refined	0.196
r_nbd_other	0.181
r_nbtor_refined	0.169
r_chiral_restr	0.107
r_nbtor_other	0.087
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
r_xyhbond_nbd_other	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded