Experiment: 5W14

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4U0T

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	43.49

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	1.878	82.11	99.8	0.067	0.998	13.5	4.2		113977

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	1.878	1.885	99.8		0.624	0.732	2.2	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	1.88	50	108274	5673	99.68	0.20456	0.20182	0.25619	RANDOM	35.27

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]
0.41		0.91	-1.92		0.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.124
r_dihedral_angle_3_deg	15.201
r_dihedral_angle_4_deg	15.121
r_dihedral_angle_1_deg	7.261
r_long_range_B_refined	6.266
r_long_range_B_other	6.251
r_scangle_other	4.838
r_mcangle_it	4.252
r_mcangle_other	4.251
r_scbond_it	3.438

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.124
r_dihedral_angle_3_deg	15.201
r_dihedral_angle_4_deg	15.121
r_dihedral_angle_1_deg	7.261
r_long_range_B_refined	6.266
r_long_range_B_other	6.251
r_scangle_other	4.838
r_mcangle_it	4.252
r_mcangle_other	4.251
r_scbond_it	3.438
r_scbond_other	3.438
r_mcbond_it	3.233
r_mcbond_other	3.23
r_angle_refined_deg	1.896
r_angle_other_deg	1.101
r_chiral_restr	0.117
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
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