Experiment: 5WBC

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4	274	0.1 M sodium acetate, pH 4, 2.6 M ammonium sulfate

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.46

Symmetry
Space Group	I 41 2 2

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		2016-06-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.1	1	ALS	8.2.1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	1.72	54.94	99.7	1	12	7.9		16931

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.72	1.75			0.108	1

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 2QCB	1.72	54.94	16072	834	99.51	0.13601	0.13416	0.16788	RANDOM	21.139

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]
0.18			0.18		-0.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.16
r_sphericity_free	22.272
r_sphericity_bonded	13.959
r_dihedral_angle_4_deg	13.812
r_dihedral_angle_3_deg	13.37
r_dihedral_angle_1_deg	7.223
r_scangle_other	6.163
r_long_range_B_refined	5.824
r_long_range_B_other	5.805
r_scbond_other	5.702

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.16
r_sphericity_free	22.272
r_sphericity_bonded	13.959
r_dihedral_angle_4_deg	13.812
r_dihedral_angle_3_deg	13.37
r_dihedral_angle_1_deg	7.223
r_scangle_other	6.163
r_long_range_B_refined	5.824
r_long_range_B_other	5.805
r_scbond_other	5.702
r_scbond_it	5.701
r_rigid_bond_restr	4.962
r_mcangle_other	3.987
r_mcangle_it	3.975
r_mcbond_it	3.126
r_mcbond_other	3.002
r_angle_refined_deg	2.584
r_angle_other_deg	1.139
r_chiral_restr	0.153
r_bond_refined_d	0.029
r_gen_planes_refined	0.012
r_bond_other_d	0.005
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