4YB6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4YB5	PDB entry 4YB5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	Tris, Magnesium Chloride, PEG4000, AMP, histidine

Crystal Properties
Matthews coefficient	Solvent content
2.37	48.03

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	80	CCD	ADSC QUANTUM 210r		2014-04-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX1	0.959	Australian Synchrotron	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	1.98	39.58	98.1	0.059	2	3.9		127994

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	1.98	2.01	96.9		0.422	3.1	3.9

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 4YB5	1.98	39.58	121691	6709	98.14	0.19621	0.19517	0.21477	RANDOM	23.844

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]
0.76		-0.55	1.12		-0.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.104
r_dihedral_angle_4_deg	15.136
r_dihedral_angle_3_deg	13.64
r_dihedral_angle_1_deg	5.716
r_long_range_B_refined	4.707
r_long_range_B_other	4.707
r_scangle_other	3.165
r_mcangle_it	2.302
r_mcangle_other	2.302
r_scbond_it	1.97

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.104
r_dihedral_angle_4_deg	15.136
r_dihedral_angle_3_deg	13.64
r_dihedral_angle_1_deg	5.716
r_long_range_B_refined	4.707
r_long_range_B_other	4.707
r_scangle_other	3.165
r_mcangle_it	2.302
r_mcangle_other	2.302
r_scbond_it	1.97
r_scbond_other	1.969
r_mcbond_it	1.456
r_mcbond_other	1.456
r_angle_refined_deg	1.372
r_angle_other_deg	1.242
r_chiral_restr	0.077
r_bond_refined_d	0.009
r_gen_planes_refined	0.007
r_bond_other_d	0.006
r_gen_planes_other	0.004
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