Experiment: 1PEM

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
4.41	72.13

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	mirrors	2001-09-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	0.9393	ESRF	ID14-4

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	2.99	40	99.6	0.114	0.114	19.1	14.3	30043	30043

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)
	2.99	3.05	100		0.42	0.42	6.6

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	2.99	19.96	28433	28433	1518	19.96	0.2187	0.21878	0.21754	0.24297	RANDOM	55.633

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]
-1.04			-1.04		2.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	19.818
r_dihedral_angle_1_deg	3.82
r_scangle_it	2.303
r_angle_refined_deg	1.77
r_mcangle_it	1.279
r_scbond_it	1.232
r_angle_other_deg	0.884
r_mcbond_it	0.673
r_symmetry_vdw_other	0.332
r_nbd_refined	0.273

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	19.818
r_dihedral_angle_1_deg	3.82
r_scangle_it	2.303
r_angle_refined_deg	1.77
r_mcangle_it	1.279
r_scbond_it	1.232
r_angle_other_deg	0.884
r_mcbond_it	0.673
r_symmetry_vdw_other	0.332
r_nbd_refined	0.273
r_nbd_other	0.251
r_symmetry_vdw_refined	0.221
r_xyhbond_nbd_refined	0.148
r_symmetry_hbond_refined	0.143
r_xyhbond_nbd_other	0.111
r_chiral_restr	0.094
r_nbtor_other	0.061
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
r_gen_planes_other	0.002
r_bond_other_d	0.001
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded