Experiment: 2Q0U

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2ASO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	100 mM Na/MES/acetate, pH 5.5, 15% methyl ether poly(ethylene glycol) 5000, 10% hexanediol, 100 mM CaCl2, and 1 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.98	37.9

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	100	CCD	SBC	Rosenbaum-Rock double-crystal monochromator: Water cooled; sagitally focusing 2nd crystal, Rosenbaum-Rock vertical focusing mirror	2006-08-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	0.96411	APS	19-BM

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	1.41	50	96.6	0.04	10.1	4.6		60883			19

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)
	1.41	1.46	84.9		0.136	5.7	4.1	5315

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	2ASO	1.45	45	56889	2891	97.81	0.166	0.165	0.181	RANDOM	11.813

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]
0.35		0.06	-0.14		-0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.015
r_dihedral_angle_4_deg	18.164
r_dihedral_angle_3_deg	11.183
r_dihedral_angle_1_deg	5.411
r_scangle_it	2.14
r_angle_refined_deg	1.678
r_scbond_it	1.59
r_angle_other_deg	1.164
r_mcangle_it	1.075
r_mcbond_it	0.664

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.015
r_dihedral_angle_4_deg	18.164
r_dihedral_angle_3_deg	11.183
r_dihedral_angle_1_deg	5.411
r_scangle_it	2.14
r_angle_refined_deg	1.678
r_scbond_it	1.59
r_angle_other_deg	1.164
r_mcangle_it	1.075
r_mcbond_it	0.664
r_symmetry_hbond_refined	0.239
r_nbd_refined	0.224
r_symmetry_vdw_refined	0.208
r_nbd_other	0.191
r_symmetry_vdw_other	0.184
r_nbtor_refined	0.179
r_chiral_restr	0.173
r_xyhbond_nbd_refined	0.153
r_mcbond_other	0.135
r_symmetry_metal_ion_refined	0.096
r_nbtor_other	0.085
r_metal_ion_refined	0.082
r_gen_planes_refined	0.01
r_bond_refined_d	0.008
r_gen_planes_other	0.003
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2717
Nucleic Acid Atoms
Solvent Atoms	357
Heterogen Atoms	121