Experiment: 1PEU

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
4.42	72.19

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	Mirror	2001-12-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2	0.933	ESRF	ID14-2

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	3.2	43	100	0.12	0.12	15.7	11.1	24829	24829

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)
	3.2	3.31	100		0.38	0.38	5.2	11.44

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	3.2	43	23498	23498	1261	99.74	0.2061	0.2061	0.20376	0.251	RANDOM	40.666

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]
-0.82			-0.82		1.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	22.742
r_dihedral_angle_1_deg	4.59
r_scangle_it	3.848
r_scbond_it	2.166
r_angle_refined_deg	2.048
r_mcangle_it	1.736
r_angle_other_deg	1.024
r_mcbond_it	0.905
r_nbd_refined	0.319
r_nbd_other	0.283

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	22.742
r_dihedral_angle_1_deg	4.59
r_scangle_it	3.848
r_scbond_it	2.166
r_angle_refined_deg	2.048
r_mcangle_it	1.736
r_angle_other_deg	1.024
r_mcbond_it	0.905
r_nbd_refined	0.319
r_nbd_other	0.283
r_symmetry_vdw_other	0.278
r_symmetry_hbond_refined	0.26
r_xyhbond_nbd_refined	0.202
r_symmetry_vdw_refined	0.202
r_xyhbond_nbd_other	0.172
r_chiral_restr	0.134
r_symmetry_hbond_other	0.077
r_bond_refined_d	0.023
r_gen_planes_refined	0.007
r_nbtor_other	0.006
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded