Experiment: 1PEO

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1RLR	poly-alanin model of ribonucleotide reductase protein R1 from E.coli

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	288	sodium malonate, magnesium chloride, DTT, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 288K

Crystal Properties
Matthews coefficient	Solvent content
4.38	71.94

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	100	CCD	ADSC QUANTUM 4		2002-07-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.9393	ESRF	ID14-1

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	3	40	99.8	0.11	0.11	17.6	10.35	28924	28924

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)
	3	3.05	98.4		0.45	0.45	4.1

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	poly-alanin model of ribonucleotide reductase protein R1 from E.coli	3	40	28258	28258	1508	99.9	0.2084	0.20847	0.20621	0.2524	RANDOM	37.085

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]
-0.6			-0.6		1.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	20.927
r_dihedral_angle_1_deg	5.011
r_scangle_it	4.91
r_scbond_it	2.798
r_angle_refined_deg	2.359
r_mcangle_it	1.945
r_mcbond_it	1.014
r_angle_other_deg	0.992
r_nbd_refined	0.305
r_symmetry_vdw_other	0.262

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	20.927
r_dihedral_angle_1_deg	5.011
r_scangle_it	4.91
r_scbond_it	2.798
r_angle_refined_deg	2.359
r_mcangle_it	1.945
r_mcbond_it	1.014
r_angle_other_deg	0.992
r_nbd_refined	0.305
r_symmetry_vdw_other	0.262
r_nbd_other	0.258
r_symmetry_vdw_refined	0.198
r_xyhbond_nbd_refined	0.184
r_chiral_restr	0.135
r_xyhbond_nbd_other	0.127
r_symmetry_hbond_refined	0.119
r_metal_ion_refined	0.066
r_bond_refined_d	0.029
r_gen_planes_refined	0.009
r_gen_planes_other	0.003
r_bond_other_d	0.001
r_nbtor_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded