6S2G

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	PROTEIN WAS CRYSTALLIZED FROM 1.3M SODIUM CITRATE TRIBASIC DIHYDRATE, THEN SOAKED IN 20MM FRUCTOSE PLUS 50MM EGCG

Crystal Properties
Matthews coefficient	Solvent content
4.08	73.7

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	KB MIRRORS	2014-07-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALBA BEAMLINE XALOC	0.979489	ALBA	XALOC

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	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	2.03	118.66	100	0.08	0.033	15.2	6.8		145475

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.03	2.06	100		0.556	0.23	3.5	6.8

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	5ANN	2.03	118.66	138021	7349	100	0.167	0.166	0.188	RANDOM	33.73

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]
0.55			-3.15		2.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.764
r_dihedral_angle_4_deg	16.621
r_dihedral_angle_3_deg	10.782
r_dihedral_angle_1_deg	6.758
r_long_range_B_refined	6.001
r_long_range_B_other	5.838
r_scangle_other	3.732
r_scbond_it	2.317
r_scbond_other	2.317
r_mcangle_it	2.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.764
r_dihedral_angle_4_deg	16.621
r_dihedral_angle_3_deg	10.782
r_dihedral_angle_1_deg	6.758
r_long_range_B_refined	6.001
r_long_range_B_other	5.838
r_scangle_other	3.732
r_scbond_it	2.317
r_scbond_other	2.317
r_mcangle_it	2.11
r_mcangle_other	2.11
r_angle_refined_deg	1.534
r_mcbond_it	1.403
r_mcbond_other	1.403
r_angle_other_deg	1.051
r_chiral_restr	0.14
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
r_bond_other_d	0.003
r_gen_planes_other	0.003
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