Experiment: 5YXH

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1XTQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		291	25% w/v PEG 1500

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.32

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS3 6M		2015-01-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL19U1	0.97915	SSRF	BL19U1

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	2.04	59.8	91.5	7.9	2		37982

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.04	2.09

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	1XTQ	2.04	59.8	36174	1807	91.53	0.24636	0.24382	0.29862	RANDOM	40.57

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]
-0.17	0.78	0.01	1.54	-0.22	-1.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.67
r_dihedral_angle_3_deg	14.492
r_dihedral_angle_4_deg	12.299
r_dihedral_angle_1_deg	6.144
r_long_range_B_refined	5.189
r_long_range_B_other	5.167
r_mcangle_it	3.106
r_mcangle_other	3.106
r_scangle_other	2.248
r_mcbond_it	1.738

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.67
r_dihedral_angle_3_deg	14.492
r_dihedral_angle_4_deg	12.299
r_dihedral_angle_1_deg	6.144
r_long_range_B_refined	5.189
r_long_range_B_other	5.167
r_mcangle_it	3.106
r_mcangle_other	3.106
r_scangle_other	2.248
r_mcbond_it	1.738
r_mcbond_other	1.738
r_scbond_it	1.278
r_scbond_other	1.267
r_angle_refined_deg	1.167
r_angle_other_deg	0.729
r_chiral_restr	0.06
r_bond_refined_d	0.006
r_gen_planes_refined	0.003
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