2QSE

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	8.5	298	0.2M Magnesium chloride hexahydrate, 0.1M Tris 8.5, 25% Polyehtlyene glycol 3,350, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.78

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	MARMOSAIC 325 mm CCD	Flat mirror (vertical focusing)	2007-02-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.97946	SSRL	BL11-1

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	1.85	15	95.1	0.064	0.064	17.5	4.3	41792	41792			33.7

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	1.85	1.92	71.2		0.283	0.283	3.68	2.5	3122

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	1.85	14.99	41769	41769	2117	95	0.171	0.169	0.225	RANDOM	21.827

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		0.01	-0.01		0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.306
r_dihedral_angle_4_deg	22.726
r_dihedral_angle_3_deg	15.895
r_dihedral_angle_1_deg	5.359
r_scangle_it	3.328
r_scbond_it	2.171
r_mcangle_it	1.503
r_angle_refined_deg	1.422
r_mcbond_it	0.988
r_angle_other_deg	0.957

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.306
r_dihedral_angle_4_deg	22.726
r_dihedral_angle_3_deg	15.895
r_dihedral_angle_1_deg	5.359
r_scangle_it	3.328
r_scbond_it	2.171
r_mcangle_it	1.503
r_angle_refined_deg	1.422
r_mcbond_it	0.988
r_angle_other_deg	0.957
r_symmetry_vdw_refined	0.33
r_symmetry_vdw_other	0.289
r_symmetry_hbond_refined	0.248
r_nbd_refined	0.24
r_mcbond_other	0.213
r_nbd_other	0.194
r_nbtor_refined	0.18
r_xyhbond_nbd_refined	0.18
r_nbtor_other	0.091
r_chiral_restr	0.082
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
r_bond_other_d	0.003
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3944
Nucleic Acid Atoms
Solvent Atoms	359
Heterogen Atoms	36