2OE5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	Other		STANDARD RNA-MODEL BUILT IN TURBO-FRODO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.05M MES BUFFER, 15-20% MPD, 0.02-0.04M MAGNESIUM ACETATE, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.32

Symmetry
Space Group	P 21 21 21

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 4		2000-04-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X9A	1.0000	NSLS	X9A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.5	20	92.73			13865	13865

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	STANDARD RNA-MODEL BUILT IN TURBO-FRODO	1.51	19.92	13173	13173	692	92.73	0.20006	0.19876	0.2268	RANDOM	20.524

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			-0.06		0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	2.535
r_scbond_it	1.873
r_angle_refined_deg	1.793
r_angle_other_deg	1.746
r_chiral_restr	0.871
r_symmetry_hbond_refined	0.247
r_xyhbond_nbd_refined	0.216
r_nbd_other	0.206
r_symmetry_vdw_other	0.203
r_nbd_refined	0.124

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	2.535
r_scbond_it	1.873
r_angle_refined_deg	1.793
r_angle_other_deg	1.746
r_chiral_restr	0.871
r_symmetry_hbond_refined	0.247
r_xyhbond_nbd_refined	0.216
r_nbd_other	0.206
r_symmetry_vdw_other	0.203
r_nbd_refined	0.124
r_symmetry_vdw_refined	0.112
r_metal_ion_refined	0.065
r_xyhbond_nbd_other	0.05
r_bond_refined_d	0.014
r_gen_planes_refined	0.011
r_bond_other_d
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbtor_refined
r_nbtor_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded