5ZCW | pdb_00005zcw

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	297	0.1 M NaOAc pH 4.6, 0.25 M (NH4)2SO4, 4% PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.83	56.51

Symmetry
Space Group	P 21 21 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	RAYONIX MX300-HS		2017-08-16	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	RAYONIX MX-225	K-B mirrors fabricated with EEM (Elastic Emission Machining) technique (Osaka mirror)	2017-07-19	M	SINGLE WAVELENGTH

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	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	2.7	94.29	99.89	0.5437	0.2219	0.857	10.67	6.8		38064

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.7	2.796	99.87		0.929	0.5563	0.522	1.43	3.7

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2XRZ	2.7	94.29	36183	1883	99.91	0.2161	0.21397	0.22	0.25726	0.26	RANDOM	71.107

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]
0.86			1.92		-2.78

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.435
r_dihedral_angle_3_deg	15.751
r_dihedral_angle_4_deg	13.729
r_dihedral_angle_1_deg	4.686
r_long_range_B_refined	3.929
r_long_range_B_other	3.897
r_angle_refined_deg	1.682
r_mcangle_it	1.152
r_mcangle_other	1.152
r_angle_other_deg	1.064

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.435
r_dihedral_angle_3_deg	15.751
r_dihedral_angle_4_deg	13.729
r_dihedral_angle_1_deg	4.686
r_long_range_B_refined	3.929
r_long_range_B_other	3.897
r_angle_refined_deg	1.682
r_mcangle_it	1.152
r_mcangle_other	1.152
r_angle_other_deg	1.064
r_scangle_other	1.052
r_mcbond_it	0.66
r_mcbond_other	0.659
r_scbond_it	0.641
r_scbond_other	0.641
r_chiral_restr	0.098
r_bond_refined_d	0.012
r_gen_planes_refined	0.008
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