Experiment: 4ZAB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4ZA4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2 M potassium thiocyanate, Bis-Tris propane 6.5, 20 % w/v PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.72

Symmetry
Space Group	P 21 21 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	PSI PILATUS 6M		2014-08-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.98	Diamond	I03

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	1.16	32.28	98.7	12	4.2		175535

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	1.16	1.19	99.9		0.361	2.3

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	4ZA4	1.16	32.28	175535	9183	99.96	0.14661	0.14623	0.15388	RANDOM	9.837

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]
0.17			-0.43		0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.954
r_dihedral_angle_4_deg	20.674
r_dihedral_angle_3_deg	12.201
r_mcbond_other	7.523
r_scangle_it	6.727
r_dihedral_angle_1_deg	6.435
r_rigid_bond_restr	5.203
r_scbond_it	5.138
r_angle_other_deg	4.466
r_mcangle_it	3.329

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.954
r_dihedral_angle_4_deg	20.674
r_dihedral_angle_3_deg	12.201
r_mcbond_other	7.523
r_scangle_it	6.727
r_dihedral_angle_1_deg	6.435
r_rigid_bond_restr	5.203
r_scbond_it	5.138
r_angle_other_deg	4.466
r_mcangle_it	3.329
r_angle_refined_deg	2.622
r_mcbond_it	2.493
r_chiral_restr	0.2
r_bond_refined_d	0.031
r_gen_planes_other	0.026
r_gen_planes_refined	0.019
r_bond_other_d
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded