Experiment: 4YIA

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION		290	PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.45	44.89

Symmetry
Space Group	P 21 2 21

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		2014-03-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.987	SSRF	BL17U

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.58	26.57	97.98	3.5	3.2		52812

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	1.58	26.57	52812	2820	97.98	0.20592	0.20466	0.22924	RANDOM	16.006

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]
3.04			-1.16		-1.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.366
r_dihedral_angle_3_deg	12.57
r_dihedral_angle_4_deg	10.143
r_dihedral_angle_1_deg	6.301
r_long_range_B_refined	5.213
r_long_range_B_other	5.21
r_scangle_other	3.387
r_scbond_it	2.2
r_scbond_other	2.2
r_angle_refined_deg	2.199

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.366
r_dihedral_angle_3_deg	12.57
r_dihedral_angle_4_deg	10.143
r_dihedral_angle_1_deg	6.301
r_long_range_B_refined	5.213
r_long_range_B_other	5.21
r_scangle_other	3.387
r_scbond_it	2.2
r_scbond_other	2.2
r_angle_refined_deg	2.199
r_mcangle_other	1.981
r_mcangle_it	1.98
r_mcbond_it	1.303
r_mcbond_other	1.298
r_angle_other_deg	0.978
r_chiral_restr	0.15
r_bond_refined_d	0.023
r_gen_planes_refined	0.013
r_bond_other_d	0.001
r_gen_planes_other	0.001
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