Experiment: 8C5P

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	10-18% PEG 4000, 50-200 mM sodium acetate buffer pH 4.6, 15% ethylene glycol.

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.32

Symmetry
Space Group	P 41 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm		2017-07-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.9334	ESRF	ID14-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	1.69	47.92	99	0.05	36.9	13		49521

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.69	1.8			0.348		3.54

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	1.69	43.16	47036	2499	98.99	0.15189	0.15	0.18793	RANDOM	16.507

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]
-0.54			-0.54		1.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.566
r_long_range_B_refined	6.434
r_long_range_B_other	6.21
r_dihedral_angle_2_deg	6.004
r_dihedral_angle_1_deg	5.818
r_scangle_other	5.075
r_scbond_it	3.439
r_scbond_other	3.439
r_mcangle_it	2.805
r_mcangle_other	2.805

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.566
r_long_range_B_refined	6.434
r_long_range_B_other	6.21
r_dihedral_angle_2_deg	6.004
r_dihedral_angle_1_deg	5.818
r_scangle_other	5.075
r_scbond_it	3.439
r_scbond_other	3.439
r_mcangle_it	2.805
r_mcangle_other	2.805
r_mcbond_it	2.161
r_mcbond_other	2.139
r_angle_refined_deg	1.818
r_angle_other_deg	0.621
r_chiral_restr	0.102
r_bond_refined_d	0.015
r_gen_planes_refined	0.014
r_gen_planes_other	0.002
r_bond_other_d	0.001
r_dihedral_angle_4_deg
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