5U21

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 (pH 7) 12-15% PEG-3350 1 mM PLP 10 mM TDP-Qui3N

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.4

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	2016-08-21	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	1.6	50	97.6	0.065	0.065	10.2	3		194888

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	1.6	1.7	92.7		0.303	1.9	1.9

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	5u1z	1.6	29.98	185140	9738	97.41	0.13369	0.13222	0.16132	RANDOM	16.422

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]
7.16		-3.35	0.49		-7.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.728
r_dihedral_angle_4_deg	15.202
r_dihedral_angle_3_deg	13.88
r_dihedral_angle_1_deg	6.857
r_long_range_B_refined	5.615
r_long_range_B_other	5.615
r_scangle_other	4.254
r_scbond_it	3.002
r_scbond_other	3.001
r_mcangle_it	2.586

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.728
r_dihedral_angle_4_deg	15.202
r_dihedral_angle_3_deg	13.88
r_dihedral_angle_1_deg	6.857
r_long_range_B_refined	5.615
r_long_range_B_other	5.615
r_scangle_other	4.254
r_scbond_it	3.002
r_scbond_other	3.001
r_mcangle_it	2.586
r_mcangle_other	2.586
r_mcbond_it	2.05
r_mcbond_other	2.049
r_angle_refined_deg	1.829
r_angle_other_deg	0.855
r_chiral_restr	0.12
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001
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