6S2H

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, HANGING DROP		291	1.2M SODIUM CITRATE TRIBASIC DIHYDRATE, THEN SOAKED IN 20MM FRUCTOSE PLUS 50MM CATECHOL

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	2015-07-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALBA BEAMLINE XALOC	1.041910	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	1.8	119.55	100	0.086	0.036	11.8	6.7		209132

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	1.8	1.83	99.9		0.537	0.226	2.7	6.5

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	5ANN	1.8	119.55	198633	10365	100	0.164	0.164	0.172	RANDOM	25.14

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]
0.57			-2.28		1.72

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.667
r_dihedral_angle_4_deg	16.424
r_dihedral_angle_3_deg	10.295
r_dihedral_angle_1_deg	6.682
r_long_range_B_refined	4.922
r_long_range_B_other	4.402
r_scangle_other	2.639
r_scbond_it	1.597
r_scbond_other	1.597
r_mcangle_it	1.355

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.667
r_dihedral_angle_4_deg	16.424
r_dihedral_angle_3_deg	10.295
r_dihedral_angle_1_deg	6.682
r_long_range_B_refined	4.922
r_long_range_B_other	4.402
r_scangle_other	2.639
r_scbond_it	1.597
r_scbond_other	1.597
r_mcangle_it	1.355
r_mcangle_other	1.355
r_angle_refined_deg	1.33
r_angle_other_deg	0.97
r_mcbond_it	0.86
r_mcbond_other	0.86
r_chiral_restr	0.077
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
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