1EVE

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2ACE	PDB ENTRY 2ACE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.8		pH 5.8

Crystal Properties
Matthews coefficient	Solvent content
3.8	68

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU	MIRRORS	1997-05-16	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R

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	2.5	30	98.1	0.05				34266			39.1

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	2.5	2.59	95		0.252	2.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2ACE	2.5	30	34240	1976	98.3	0.188	0.188	0.228	RANDOM	29.3

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]
1.06	-0.48		1.06		-2.13

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	23.1
x_scangle_it	6.88
x_scbond_it	5.13
x_mcangle_it	4.59
x_mcbond_it	3.1
x_angle_deg	1.2
x_improper_angle_d	0.97
x_bond_d	0.005
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	23.1
x_scangle_it	6.88
x_scbond_it	5.13
x_mcangle_it	4.59
x_mcbond_it	3.1
x_angle_deg	1.2
x_improper_angle_d	0.97
x_bond_d	0.005
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