4YB5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1H3D

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	Potassium Thiocyanate, BTP, PEG3350, histidine

Crystal Properties
Matthews coefficient	Solvent content
2.48	50.47

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 315r		2012-10-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2	0.959	Australian Synchrotron	MX2

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	2.24	48.04	99	0.093	2	5		94235

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	2.24	2.28	89.7		0.795	2	4.5

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	1H3D	2.24	48.04	89475	4730	98.92	0.21035	0.20883	0.23907	RANDOM	48.288

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]
-1.28		1.81	-1.67		1.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.883
r_dihedral_angle_4_deg	19.387
r_dihedral_angle_3_deg	16.983
r_long_range_B_refined	9.361
r_long_range_B_other	9.36
r_scangle_other	7.438
r_dihedral_angle_1_deg	5.858
r_mcangle_it	5.063
r_mcangle_other	5.062
r_scbond_it	4.825

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.883
r_dihedral_angle_4_deg	19.387
r_dihedral_angle_3_deg	16.983
r_long_range_B_refined	9.361
r_long_range_B_other	9.36
r_scangle_other	7.438
r_dihedral_angle_1_deg	5.858
r_mcangle_it	5.063
r_mcangle_other	5.062
r_scbond_it	4.825
r_scbond_other	4.825
r_mcbond_it	3.494
r_mcbond_other	3.494
r_angle_refined_deg	1.477
r_angle_other_deg	1.264
r_chiral_restr	0.075
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
r_bond_other_d	0.006
r_gen_planes_other	0.005
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