5ZFK

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5ZE7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		291	Bis-tris, PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.36	47.96

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	CCD	ADSC QUANTUM 315r		2013-04-20	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 5C (4A)	0.979,0.979,0.987	PAL/PLS	5C (4A)

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.75	50	99.2	14.5	3.7		71852

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.75	1.78

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	5ZE7	1.75	50	68206	3646	99.31	0.16072	0.1586	0.19987	RANDOM	28.19

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		-0.05	0.15		-0.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.403
r_dihedral_angle_4_deg	19.899
r_dihedral_angle_3_deg	13.518
r_long_range_B_refined	6.637
r_long_range_B_other	6.577
r_dihedral_angle_1_deg	6.097
r_scangle_other	5.396
r_scbond_other	3.679
r_scbond_it	3.678
r_mcangle_it	3.444

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.403
r_dihedral_angle_4_deg	19.899
r_dihedral_angle_3_deg	13.518
r_long_range_B_refined	6.637
r_long_range_B_other	6.577
r_dihedral_angle_1_deg	6.097
r_scangle_other	5.396
r_scbond_other	3.679
r_scbond_it	3.678
r_mcangle_it	3.444
r_mcangle_other	3.444
r_mcbond_it	2.497
r_mcbond_other	2.496
r_angle_refined_deg	2.039
r_angle_other_deg	1.132
r_chiral_restr	0.133
r_bond_refined_d	0.019
r_gen_planes_refined	0.011
r_bond_other_d	0.002
r_gen_planes_other	0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded