Experiment: 1ZN7

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, temperature 291K, VAPOR DIFFUSION, HANGING DROP, pH 8.50

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.23

Symmetry
Space Group	P 1

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)	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	1.83	39.75	96	0.069	9			28504

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	1.83	1.93	93.5		0.387	1.9

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.83	39.75	27055	1448	97.2	0.148	0.146	0.19	RANDOM	18

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]
-0.14	1.41	-0.83	-0.97	0.26	0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.838
r_dihedral_angle_4_deg	20.455
r_dihedral_angle_3_deg	15.151
r_dihedral_angle_1_deg	6.446
r_scangle_it	3.528
r_scbond_it	2.407
r_angle_refined_deg	1.815
r_mcangle_it	1.473
r_mcbond_it	1.03
r_angle_other_deg	0.965

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.838
r_dihedral_angle_4_deg	20.455
r_dihedral_angle_3_deg	15.151
r_dihedral_angle_1_deg	6.446
r_scangle_it	3.528
r_scbond_it	2.407
r_angle_refined_deg	1.815
r_mcangle_it	1.473
r_mcbond_it	1.03
r_angle_other_deg	0.965
r_mcbond_other	0.287
r_symmetry_vdw_other	0.257
r_symmetry_hbond_refined	0.232
r_nbd_refined	0.217
r_xyhbond_nbd_refined	0.211
r_nbd_other	0.204
r_nbtor_refined	0.168
r_symmetry_vdw_refined	0.131
r_chiral_restr	0.112
r_metal_ion_refined	0.094
r_nbtor_other	0.085
r_bond_refined_d	0.018
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_xyhbond_nbd_other
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