Experiment: 5I5C

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	0.2 M Ammonium sulfate, 0.1 M BIS-TRIS 25% w/v Polyethylene glycol 3,350

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.53

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		2015-03-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-C	0.7749	APS	24-ID-C

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	1.3	38.1	97.8	0.061	9.5	3.4		31126

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	1.3	1.32	99.6		0.65	1.7	3.5

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	4LFQ	1.3	38.1	24495	1312	97.89	0.12951	0.12738	0.1691	RANDOM	17.512

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]
-1.03		-1.24	1.51		0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	56.14
r_dihedral_angle_2_deg	29.605
r_sphericity_bonded	21.315
r_dihedral_angle_4_deg	13.638
r_dihedral_angle_3_deg	10.788
r_rigid_bond_restr	7.536
r_dihedral_angle_1_deg	6.161
r_long_range_B_refined	5.742
r_scbond_it	4.506
r_angle_refined_deg	2.905

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	56.14
r_dihedral_angle_2_deg	29.605
r_sphericity_bonded	21.315
r_dihedral_angle_4_deg	13.638
r_dihedral_angle_3_deg	10.788
r_rigid_bond_restr	7.536
r_dihedral_angle_1_deg	6.161
r_long_range_B_refined	5.742
r_scbond_it	4.506
r_angle_refined_deg	2.905
r_mcangle_it	2.082
r_mcbond_it	1.867
r_chiral_restr	0.717
r_bond_refined_d	0.031
r_gen_planes_refined	0.014
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