Experiment: 3ZCD

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3LJI	PDB ENTRY 3LJI

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		25% PEG3350, 0.2 M NAF, 0.1 M BISTRISPROPANE PH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2	39

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 210		2010-12-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	1.55	65.54	99.5	0.1	7.2	3.7		78917		2	14.6

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	1.55	1.63	99.4		0.36	3.4	3.4

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 3LJI	1.55	25.84	74536	3954	99.17	0.15362	0.15099	0.20378	RANDOM	22.379

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]
-1.51			3.78		-2.27

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	43.658
r_dihedral_angle_2_deg	32.922
r_dihedral_angle_4_deg	21.172
r_sphericity_bonded	17.454
r_dihedral_angle_3_deg	13.41
r_rigid_bond_restr	6.72
r_dihedral_angle_1_deg	4.9
r_angle_refined_deg	1.608
r_angle_other_deg	1.176
r_symmetry_vdw_refined	0.268

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	43.658
r_dihedral_angle_2_deg	32.922
r_dihedral_angle_4_deg	21.172
r_sphericity_bonded	17.454
r_dihedral_angle_3_deg	13.41
r_rigid_bond_restr	6.72
r_dihedral_angle_1_deg	4.9
r_angle_refined_deg	1.608
r_angle_other_deg	1.176
r_symmetry_vdw_refined	0.268
r_nbd_refined	0.263
r_nbd_other	0.215
r_symmetry_vdw_other	0.198
r_nbtor_refined	0.178
r_xyhbond_nbd_refined	0.156
r_nbtor_other	0.103
r_chiral_restr	0.094
r_symmetry_hbond_refined	0.059
r_xyhbond_nbd_other	0.052
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_bond_other_d	0.005
r_gen_planes_other	0.005
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other