3ZL6

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		0.2 M MGCL2, 20% PEG6000, 0.1 M TRISCL PH 8

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.7

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 CCD		2011-04-10	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	1.85	32.26	99.6	0.12	8.2	4.5		47364		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	1.85	1.95	100		0.72	1.9	4.4

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	SIR	THROUGHOUT	PDB ENTRY 3ZCD	1.85	31.35	44882	2339	99.03	0.17774	0.17545	0.22222	RANDOM	22.21

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]
0.57			-0.85		0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.405
r_dihedral_angle_4_deg	20.173
r_dihedral_angle_3_deg	14.085
r_dihedral_angle_1_deg	5.146
r_angle_refined_deg	1.775
r_angle_other_deg	1.276
r_symmetry_vdw_refined	0.342
r_nbd_refined	0.267
r_symmetry_vdw_other	0.237
r_nbd_other	0.222

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.405
r_dihedral_angle_4_deg	20.173
r_dihedral_angle_3_deg	14.085
r_dihedral_angle_1_deg	5.146
r_angle_refined_deg	1.775
r_angle_other_deg	1.276
r_symmetry_vdw_refined	0.342
r_nbd_refined	0.267
r_symmetry_vdw_other	0.237
r_nbd_other	0.222
r_nbtor_refined	0.185
r_xyhbond_nbd_refined	0.166
r_symmetry_hbond_refined	0.112
r_chiral_restr	0.109
r_nbtor_other	0.1
r_metal_ion_refined	0.085
r_xyhbond_nbd_other	0.076
r_bond_refined_d	0.018
r_gen_planes_refined	0.011
r_bond_other_d	0.007
r_gen_planes_other	0.005
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded