5U24

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5U1Z

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	100 mM MOPS (pH7) 13-17% PEG-5000 10 mM TDP-Fuc3N 1 mM PLP

Crystal Properties
Matthews coefficient	Solvent content
2.19	43.78

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	100	CCD	Bruker Platinum 135	montel	2016-09-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.7	50	96.6	0.051	0.051	37.3	3.9		160895

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	1.7	1.76	89.4		0.165	6	2.5	14759

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	5u1z	1.7	28.53	152750	8348	96.33	0.1071	0.10502	0.14627	RANDOM	19.926

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]
16.52		-1.93	-2.71		-13.82

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.994
r_dihedral_angle_4_deg	15.821
r_dihedral_angle_3_deg	14.811
r_dihedral_angle_1_deg	6.683
r_long_range_B_refined	6.173
r_long_range_B_other	6.173
r_scangle_other	4.918
r_scbond_it	3.542
r_scbond_other	3.542
r_mcangle_other	2.93

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.994
r_dihedral_angle_4_deg	15.821
r_dihedral_angle_3_deg	14.811
r_dihedral_angle_1_deg	6.683
r_long_range_B_refined	6.173
r_long_range_B_other	6.173
r_scangle_other	4.918
r_scbond_it	3.542
r_scbond_other	3.542
r_mcangle_other	2.93
r_mcangle_it	2.927
r_mcbond_it	2.373
r_mcbond_other	2.367
r_angle_refined_deg	1.747
r_angle_other_deg	0.83
r_chiral_restr	0.247
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_gen_planes_other	0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded