Experiment: 1RXC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH METHOD UNDER OIL	7.5	289	TRIS HCL, PEG4000, POTASSIUM ACETATE, 5-FLUOROURACIL, RIBOSE-1-PHOSPHATE, pH 7.50, BATCH METHOD UNDER OIL, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.1	40.99

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	115	IMAGE PLATE	MARRESEARCH	OSMIC	2002-08-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200H	1.5418

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	2.35	16.93	92.7	0.109	6.2	6.5	105171	105171			34.1

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	2.35	2.47	84.9		0.419	1.8	6.7	13305

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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		THROUGHOUT	2.35	16.93	99877	5294	92.74	0.15267	0.14999	0.2025	RANDOM	19.214

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]
0.06		0.05	-0.08		0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.211
r_scangle_it	1.786
r_angle_refined_deg	1.214
r_scbond_it	1.015
r_angle_other_deg	0.819
r_mcangle_it	0.757
r_mcbond_it	0.406
r_nbd_other	0.231
r_symmetry_vdw_other	0.229
r_nbd_refined	0.191

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.211
r_scangle_it	1.786
r_angle_refined_deg	1.214
r_scbond_it	1.015
r_angle_other_deg	0.819
r_mcangle_it	0.757
r_mcbond_it	0.406
r_nbd_other	0.231
r_symmetry_vdw_other	0.229
r_nbd_refined	0.191
r_symmetry_vdw_refined	0.17
r_xyhbond_nbd_refined	0.163
r_metal_ion_refined	0.14
r_symmetry_hbond_refined	0.127
r_nbtor_other	0.082
r_chiral_restr	0.068
r_bond_refined_d	0.009
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded