1AAY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1ZAA	PDB ENTRY 1ZAA, WITHOUT WATERS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8		2.5-5% PEG 400; 500-700MM NACL; 25MM BIS-TRIS PROPANE, PH 8.0, VAPOR DIFFUSION, HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.4	55.3

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	295	IMAGE PLATE	RIGAKU RAXIS IIC	YALE MIRRORS	1994-08-01	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	1.6	20	96.6	0.062	0.025	34.5	6.5		22749	-2	-2

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)
	1.6	1.66	92.8		0.534	0.223	2	4

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGOUT	PDB ENTRY 1ZAA, WITHOUT WATERS	1.6	6	2	19207	2312	87	0.203	0.195	0.195	0.242	RANDOM	30

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_na	29.8
x_dihedral_angle_d	22.8
x_scangle_it	3.3
x_angle_deg_na	3.02
x_mcangle_it	2.38
x_scbond_it	2.03
x_mcbond_it	1.46
x_angle_deg	1.29
x_improper_angle_d	1.23
x_improper_angle_d_na	0.6

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d_na	29.8
x_dihedral_angle_d	22.8
x_scangle_it	3.3
x_angle_deg_na	3.02
x_mcangle_it	2.38
x_scbond_it	2.03
x_mcbond_it	1.46
x_angle_deg	1.29
x_improper_angle_d	1.23
x_improper_angle_d_na	0.6
x_bond_d_na	0.009
x_bond_d	0.007
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_prot
x_dihedral_angle_d_prot
x_improper_angle_d_prot