2QGW

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3ERD	PDB entry 3ERD

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		298	VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.56

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	CCD	SBC	mirrors		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	0.97934	APS	19-BM

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.35	50	95.7	0.097	0.097	4.7	3.8	20938	20938			30.69

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.35	2.43	93.6		0.415	0.415	1.8	3.2	2028

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 3ERD	2.39	33.37	17913	17913	920	87.46	0.241	0.238	0.296	RANDOM	24.294

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]
0.64		1.03	0.41		-0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.83
r_dihedral_angle_4_deg	18.369
r_dihedral_angle_3_deg	16.721
r_dihedral_angle_1_deg	5.167
r_scangle_it	1.613
r_angle_refined_deg	1.341
r_scbond_it	1.134
r_angle_other_deg	1.025
r_mcangle_it	0.972
r_mcbond_it	0.881

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.83
r_dihedral_angle_4_deg	18.369
r_dihedral_angle_3_deg	16.721
r_dihedral_angle_1_deg	5.167
r_scangle_it	1.613
r_angle_refined_deg	1.341
r_scbond_it	1.134
r_angle_other_deg	1.025
r_mcangle_it	0.972
r_mcbond_it	0.881
r_xyhbond_nbd_refined	0.67
r_symmetry_vdw_refined	0.462
r_symmetry_vdw_other	0.289
r_nbd_refined	0.206
r_nbd_other	0.194
r_nbtor_refined	0.171
r_symmetry_hbond_refined	0.134
r_chiral_restr	0.105
r_mcbond_other	0.101
r_nbtor_other	0.088
r_bond_refined_d	0.01
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3982
Nucleic Acid Atoms
Solvent Atoms	216
Heterogen Atoms	36