Experiment: 3ZNL

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.1 M HEPES PH 7.0, 0.05 M MGCL2, 28 - 30 % PEG 550 MME

Crystal Properties
Matthews coefficient	Solvent content
4.04	70

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 2M		2012-04-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1		Diamond	I04-1

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	2.5	150.76	70.4	0.11	7.3	3.3		64504		3	52.4

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 2IBX	2.5	35.7	61277	3227	70.39	0.23789	0.23694	0.25582	RANDOM	45.063

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]
-0.2		0.31	-1.01		0.83

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.161
r_dihedral_angle_3_deg	16.998
r_dihedral_angle_4_deg	16.806
r_dihedral_angle_1_deg	5.27
r_angle_refined_deg	1.008
r_angle_other_deg	0.71
r_scbond_it	0.488
r_mcangle_it	0.244
r_mcbond_it	0.131
r_mcbond_other	0.131

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.161
r_dihedral_angle_3_deg	16.998
r_dihedral_angle_4_deg	16.806
r_dihedral_angle_1_deg	5.27
r_angle_refined_deg	1.008
r_angle_other_deg	0.71
r_scbond_it	0.488
r_mcangle_it	0.244
r_mcbond_it	0.131
r_mcbond_other	0.131
r_chiral_restr	0.056
r_bond_refined_d	0.005
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded