1AE9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.15		PROTEIN WAS CRYSTALLIZED FROM 20% PEG 8000 75 MM NACL 7 MM MGCL2 50 MM MES, PH 6.15 40 MM NACITRATE 1 MM DTT 1 MM SPERMINE

Crystal Properties
Matthews coefficient	Solvent content
2.5	50

Symmetry
Space Group	H 3

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	MARRESEARCH	MIRROR	1996-02-10	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X12C		NSLS	X12C

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	1.9	16	98.9	0.042	12.9	2.8		110468			23

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)
	1.9	1.93	99.5		0.251	4	2.7

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	MIRAS	THROUGHOUT	1.9	16	1	36385	3686	98.9	0.199	0.199	0.232	RANDOM	26

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]
4.03	1.91		4.03		-6.64

RMS Deviations
Key	Refinement Restraint Deviation
x_scangle_it	3.504
x_mcangle_it	2.253
x_scbond_it	1.808
x_angle_deg	1.178
x_improper_angle_d	1.131
x_mcbond_it	1.097
x_bond_d	0.007
x_bond_d_na
x_bond_d_prot
x_angle_d

RMS Deviations
Key	Refinement Restraint Deviation
x_scangle_it	3.504
x_mcangle_it	2.253
x_scbond_it	1.808
x_angle_deg	1.178
x_improper_angle_d	1.131
x_mcbond_it	1.097
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
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot