Experiment: 1AG8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		14% PEG 8000, 100 MM MES, PH 6.5, 0.2 MM MGCL2, 1MM NAD; THEN SOAKED IN SAME SOLUTION WITHOUT NAD OR MGCL2 FOR 1 WEEK.

Crystal Properties
Matthews coefficient	Solvent content
2.53	49

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	113	IMAGE PLATE	RIGAKU		1996-08-06	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.64	48	83	0.077	11.3	3.8		55485		1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.64	2.73	59		0.149	4.5	2.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	MULTIPLE ISOMORPHOUS REPLACEMENT	THROUGHOUT	2.65	8	1	52458	3743	83.1	0.217	0.217	0.282	RANDOM	14.7

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	24
x_mcbond_it	2.6
x_scbond_it	2.6
x_mcangle_it	1.99
x_scangle_it	1.99
x_angle_deg	1.34
x_improper_angle_d	1.23
x_bond_d	0.007
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	24
x_mcbond_it	2.6
x_scbond_it	2.6
x_mcangle_it	1.99
x_scangle_it	1.99
x_angle_deg	1.34
x_improper_angle_d	1.23
x_bond_d	0.007
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	15336
Nucleic Acid Atoms
Solvent Atoms	140
Heterogen Atoms