Experiment: 3G3E

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1AN9	PDB entry 1AN9

Crystal Properties
Matthews coefficient	Solvent content
2.16	43.07

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	CCD	ADSC QUANTUM 315		2008-06-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID	1.0	APS	17-ID

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	2.2	50	88.5	0.068		1.7		61073		2

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 1AN9	2.2	10	56486	3049	88.53	0.242	0.23929	0.29377	RANDOM	46.903

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]
-0.87	0.8	-0.95	3.56	0.55	-2.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.436
r_dihedral_angle_4_deg	24.728
r_dihedral_angle_3_deg	20.528
r_scangle_it	6.079
r_dihedral_angle_1_deg	5.784
r_scbond_it	3.479
r_mcangle_it	2.233
r_angle_refined_deg	1.706
r_angle_other_deg	1.373
r_mcbond_it	1.065

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.436
r_dihedral_angle_4_deg	24.728
r_dihedral_angle_3_deg	20.528
r_scangle_it	6.079
r_dihedral_angle_1_deg	5.784
r_scbond_it	3.479
r_mcangle_it	2.233
r_angle_refined_deg	1.706
r_angle_other_deg	1.373
r_mcbond_it	1.065
r_mcbond_other	0.244
r_chiral_restr	0.103
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
r_bond_other_d	0.003
r_gen_planes_other	0.003
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded