Experiment: 6JUP

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	277	MPD 2%, Sodium Phosphate buffer pH 4.5

Crystal Properties
Matthews coefficient	Solvent content
2.77	55.55

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	PIXEL	DECTRIS PILATUS 6M-F		2018-07-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	1.0723	ESRF	ID29

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	2.44	69.71	99.9	0.057	0.999	14.4	6.6		40567

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.44	2.57	99.1		0.755	0.313	0.666		6.7

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	4IRC	2.44	69.71	33768	1788	99.96	0.22227	0.22105	0.24505	RANDOM

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]
-1.87		-0.05	-2.81		4.66

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_bonded	43.067
r_dihedral_angle_2_deg	33.658
r_dihedral_angle_4_deg	23.32
r_dihedral_angle_3_deg	19.535
r_dihedral_angle_1_deg	7.405
r_rigid_bond_restr	6.359
r_long_range_B_refined	3.704
r_mcangle_it	1.669
r_scbond_it	1.393
r_angle_refined_deg	1.183

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_bonded	43.067
r_dihedral_angle_2_deg	33.658
r_dihedral_angle_4_deg	23.32
r_dihedral_angle_3_deg	19.535
r_dihedral_angle_1_deg	7.405
r_rigid_bond_restr	6.359
r_long_range_B_refined	3.704
r_mcangle_it	1.669
r_scbond_it	1.393
r_angle_refined_deg	1.183
r_mcbond_it	0.984
r_chiral_restr	0.042
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other
r_sphericity_free