Experiment: 5W13

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	298	ADC-7 (3mg/mL) in 25% w/v polyethylene glycol (PEG) 1500, 0.1 M succinate/phosphate/glycine

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.47

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	100	CCD	RAYONIX MX-300		2014-08-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97856	APS	21-ID-G

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.95	98.073	99.6	0.09	0.997	11.9	4.1		101377

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.95	1.96	99.6		0.706	0.719	2.3	4.2

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	4U0T	1.95	98.07	96260	4995	99.45	0.18998	0.18708	0.24619	RANDOM	35.77

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]
-0.26		0.99	-2		1.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.597
r_dihedral_angle_3_deg	15.61
r_dihedral_angle_4_deg	13.168
r_dihedral_angle_1_deg	7.074
r_long_range_B_refined	6.23
r_long_range_B_other	6.211
r_scangle_other	4.942
r_mcangle_it	3.954
r_mcangle_other	3.954
r_scbond_it	3.381

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.597
r_dihedral_angle_3_deg	15.61
r_dihedral_angle_4_deg	13.168
r_dihedral_angle_1_deg	7.074
r_long_range_B_refined	6.23
r_long_range_B_other	6.211
r_scangle_other	4.942
r_mcangle_it	3.954
r_mcangle_other	3.954
r_scbond_it	3.381
r_scbond_other	3.38
r_mcbond_it	2.924
r_mcbond_other	2.924
r_angle_refined_deg	1.915
r_angle_other_deg	1.109
r_chiral_restr	0.147
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
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