Experiment: 6ITY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1M HEPES (pH 7.4) and 17.5% polyethylene glycol 10000

Crystal Properties
Matthews coefficient	Solvent content
1.84	32.98

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	ADSC QUANTUM 315r		2018-04-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U1	0.97917	SSRF	BL17U1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.78	46.71	94.6	0.196	6.6	6.2		23098

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	1.78	1.88	96.6		0.739	2.3	6.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.14	46.71	23098	1157	99.28	0.16383	0.16083	0.22291	RANDOM	19.178

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]
-0.01			-0.04		0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.586
r_dihedral_angle_3_deg	13.826
r_dihedral_angle_4_deg	10.544
r_dihedral_angle_1_deg	7.173
r_long_range_B_refined	5.275
r_long_range_B_other	5.179
r_scangle_other	3.253
r_mcangle_other	2.354
r_mcangle_it	2.352
r_scbond_it	2.092

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.586
r_dihedral_angle_3_deg	13.826
r_dihedral_angle_4_deg	10.544
r_dihedral_angle_1_deg	7.173
r_long_range_B_refined	5.275
r_long_range_B_other	5.179
r_scangle_other	3.253
r_mcangle_other	2.354
r_mcangle_it	2.352
r_scbond_it	2.092
r_scbond_other	2.087
r_angle_refined_deg	1.812
r_mcbond_it	1.494
r_mcbond_other	1.486
r_angle_other_deg	1.09
r_chiral_restr	0.112
r_bond_refined_d	0.017
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