1SU4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICRODIALYSIS	6.1		Sodium butylate, pH 6.10, MICRODIALYSIS

Crystal Properties
Matthews coefficient	Solvent content
3.55	63

Symmetry
Space Group	C 1 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	CCD	MAR CCD 165 mm	Karkpatric-Boetze type RH-Coated double mirror	1998-12-03	M	SINGLE WAVELENGTH
2	1	x-ray		IMAGE PLATE	RIGAKU RAXIS IV	PT-Coated bent-cyrindrica double mirror	1999-10-22	M	SINGLE WAVELENGTH

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	2.4	20	95.9	0.055	35.06	9		57973		-3	36.4

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	2.4	2.46	69		0.296	2.9	2.25	2753

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	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	MULTIPLE ISOMORPHOUS REPLACEMENT USING ANOMALOUS SIGNALS FROM HEAVY ATOMS	THROUGHOUT	2.4	15	2	57813	57419	5843	95.2	0.251	0.246	0.246	0.283	RANDOM	61

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]
-0.03		11.5	2.27		-2.24

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	22.6
c_scangle_it	3.79
c_mcangle_it	3.2
c_scbond_it	2.66
c_mcbond_it	2
c_angle_deg	1.3
c_improper_angle_d	0.84
c_bond_d	0.007
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	22.6
c_scangle_it	3.79
c_mcangle_it	3.2
c_scbond_it	2.66
c_mcbond_it	2
c_angle_deg	1.3
c_improper_angle_d	0.84
c_bond_d	0.007
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot