Experiment: 1P61

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.95-1.0M citrate trisodium dihydrate, 100mM Hepes, 5mM deoxycytidine, 5mM ADP, 5mM MgCl2, 5mM DTT, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.52

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	MARRESEARCH		2001-03-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-D	0.9552	APS	14-BM-D

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.2	30		0.064	28.2			15208

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.2	2.3			0.156	7.5

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	MAD	THROUGHOUT	2.21	20	13671	1537	95.79	0.22733	0.22158	0.27964	RANDOM	39.706

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]
2.17			2.17		-4.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.942
r_scangle_it	4.25
r_scbond_it	2.658
r_mcangle_it	2
r_angle_refined_deg	1.885
r_mcbond_it	1.097
r_angle_other_deg	0.915
r_symmetry_hbond_refined	0.395
r_symmetry_vdw_other	0.3
r_symmetry_vdw_refined	0.279

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.942
r_scangle_it	4.25
r_scbond_it	2.658
r_mcangle_it	2
r_angle_refined_deg	1.885
r_mcbond_it	1.097
r_angle_other_deg	0.915
r_symmetry_hbond_refined	0.395
r_symmetry_vdw_other	0.3
r_symmetry_vdw_refined	0.279
r_nbd_other	0.25
r_nbd_refined	0.219
r_xyhbond_nbd_refined	0.194
r_chiral_restr	0.097
r_nbtor_other	0.095
r_bond_refined_d	0.021
r_gen_planes_refined	0.008
r_gen_planes_other	0.007
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded