Experiment: 2DQA

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5	295	0.8M sodium citrate, 0.8M ammonium sulfate, 0.5mM beta-heptyl thioglucoside, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.65	53.55

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	RIGAKU JUPITER 210		2004-12-04	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	BRUKER SMART 6000		2004-11-23	M	SINGLE WAVELENGTH

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	1.6	50	94.8	0.062	0.055	9.4	3.5	38390	36411		63.8

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	1.6	1.66	78.4		0.308	0.27	2.3	2.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MIR	THROUGHOUT	1.6	33.86	36384	34538	1836	94.82	0.1764	0.17468	0.20994	RANDOM	22.18

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.029
r_dihedral_angle_4_deg	12.17
r_dihedral_angle_3_deg	11.822
r_sphericity_free	6.712
r_dihedral_angle_1_deg	4.887
r_scangle_it	1.895
r_scbond_it	1.169
r_angle_refined_deg	1.082
r_mcangle_it	0.856
r_mcbond_it	0.516

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.029
r_dihedral_angle_4_deg	12.17
r_dihedral_angle_3_deg	11.822
r_sphericity_free	6.712
r_dihedral_angle_1_deg	4.887
r_scangle_it	1.895
r_scbond_it	1.169
r_angle_refined_deg	1.082
r_mcangle_it	0.856
r_mcbond_it	0.516
r_nbtor_refined	0.3
r_metal_ion_refined	0.198
r_nbd_refined	0.19
r_symmetry_vdw_refined	0.183
r_symmetry_hbond_refined	0.151
r_xyhbond_nbd_refined	0.093
r_chiral_restr	0.077
r_bond_refined_d	0.006
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1908
Nucleic Acid Atoms
Solvent Atoms	354
Heterogen Atoms	118