2ERA | pdb_00002era

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		STRUCTURE OF RECOMBINANT ERABUTOXIN A PROVIDED BY DR.B.ARNOUX

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5		CRYSTALLIZATION WERE PERFORMED AT 291K BY THE HANGING DROP METHOD. DROPS OF 2 MICROLITRE OF 0.007M PROTEIN AND 2 MICROLITRE OF RESERVOIR WERE EQUILIBRATED AGAINST 3M NACL, 0.05M NAOAC BUFFER SOLUTION (PH 4.5)., vapor diffusion - hanging drop

Crystal Properties
Matthews coefficient	Solvent content
1.8	35

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	278	IMAGE PLATE	MARRESEARCH	MIRRORS	1993-09-05	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	LURE BEAMLINE DW32		LURE	DW32

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	1.81	15	99.8	0.047	13	8.4		4889		3	10.8

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)
	1.814	1.86	97.6		0.116	6.3	5.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Free (Depositor)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	STRUCTURE OF RECOMBINANT ERABUTOXIN A PROVIDED BY DR.B.ARNOUX	1.81	10	2	4775	500	98	0.18	0.18	0.236	RANDOM	12.1

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]

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	26.9
x_scangle_it	2.5
x_mcangle_it	2
x_scbond_it	2
x_angle_deg	1.64
x_mcbond_it	1.5
x_improper_angle_d	1.34
x_bond_d	0.008
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	26.9
x_scangle_it	2.5
x_mcangle_it	2
x_scbond_it	2
x_angle_deg	1.64
x_mcbond_it	1.5
x_improper_angle_d	1.34
x_bond_d	0.008
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot