4Q56

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2CCV	PDB entry 2CCV

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.05 M Zn(CH3COO)2, 0.1 M HEPES, pH 7.0, 40% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.74	55.1

Symmetry
Space Group	H 3 2

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 6M	mirrors	2013-07-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)	0.967	PETRA III, EMBL c/o DESY	P13 (MX1)

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	1.38	46.92	100	0.034	29.35	10.54	25294	25294		-3

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	1.38	1.48	100		0.0114	2.54	10.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 2CCV	1.38	46.92	25294	25294	1083	99.95	0.13788	0.13658	0.16782	RANDOM	31.068

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]
0.59	0.59		0.59		-1.93

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	29.808
r_dihedral_angle_2_deg	27.939
r_dihedral_angle_4_deg	22.175
r_sphericity_bonded	14.734
r_dihedral_angle_3_deg	12.463
r_long_range_B_refined	6.834
r_dihedral_angle_1_deg	6.557
r_scangle_other	5.397
r_long_range_B_other	5.301
r_rigid_bond_restr	5.082

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	29.808
r_dihedral_angle_2_deg	27.939
r_dihedral_angle_4_deg	22.175
r_sphericity_bonded	14.734
r_dihedral_angle_3_deg	12.463
r_long_range_B_refined	6.834
r_dihedral_angle_1_deg	6.557
r_scangle_other	5.397
r_long_range_B_other	5.301
r_rigid_bond_restr	5.082
r_scbond_other	4.835
r_scbond_it	4.431
r_mcangle_other	4.145
r_mcangle_it	3.61
r_mcbond_it	2.936
r_mcbond_other	2.897
r_angle_refined_deg	2.013
r_angle_other_deg	0.876
r_chiral_restr	0.121
r_bond_refined_d	0.017
r_gen_planes_refined	0.01
r_bond_other_d	0.002
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_scangle_it