Experiment: 5G28

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3X3B	PDB ENTRY 3X3B

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		pH 6.0

Crystal Properties
Matthews coefficient	Solvent content
2.76	55.44

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	CCD	ADSC CCD		2015-07-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 5C (4A)		PAL/PLS	5C (4A)

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	1.57	65.21	97.2	0.11	30.81	4.4		45878		2

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	1.57	1.59	90.7		0.66	2.58	2.7

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	PDB ENTRY 3X3B	1.57	65.21	42520	2168	97.41	0.15594	0.15399	0.19378	RANDOM	23.202

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]
-0.02		-0.13	1.03		-0.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.712
r_sphericity_free	26.965
r_dihedral_angle_4_deg	19.098
r_dihedral_angle_3_deg	12.555
r_sphericity_bonded	8.664
r_rigid_bond_restr	7.688
r_dihedral_angle_1_deg	4.771
r_scbond_it	3.753
r_mcangle_it	2.374
r_mcbond_it	2.205

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.712
r_sphericity_free	26.965
r_dihedral_angle_4_deg	19.098
r_dihedral_angle_3_deg	12.555
r_sphericity_bonded	8.664
r_rigid_bond_restr	7.688
r_dihedral_angle_1_deg	4.771
r_scbond_it	3.753
r_mcangle_it	2.374
r_mcbond_it	2.205
r_mcbond_other	2.184
r_angle_refined_deg	1.904
r_angle_other_deg	1.111
r_chiral_restr	0.145
r_bond_refined_d	0.026
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.002
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other