1O3U

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8	293	10% PEG 8000; Imidazole pH 8.0; 0.2 M Ca(Ac)2, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 293K, pH 8.00

Crystal Properties
Matthews coefficient	Solvent content
1.74	28.84

Symmetry
Space Group	P 41 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC		2002-12-11	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	0.97910, 0.97930, 0.91840	ALS	5.0.2

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	1.75	25.904	95.6	0.076	16.5	5.1		10935			27.98

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	1.75	1.8	72.3		0.417	2.2	2.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	1.75	25.9	9855	1079	95.5	0.185	0.179	0.237	RANDOM	16.26

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]
-0.44			-0.44		0.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37
r_dihedral_angle_4_deg	19.45
r_dihedral_angle_3_deg	13.712
r_scangle_it	5.162
r_dihedral_angle_1_deg	4.846
r_scbond_it	3.051
r_mcangle_it	1.813
r_angle_refined_deg	1.255
r_mcbond_it	0.936
r_angle_other_deg	0.787

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37
r_dihedral_angle_4_deg	19.45
r_dihedral_angle_3_deg	13.712
r_scangle_it	5.162
r_dihedral_angle_1_deg	4.846
r_scbond_it	3.051
r_mcangle_it	1.813
r_angle_refined_deg	1.255
r_mcbond_it	0.936
r_angle_other_deg	0.787
r_symmetry_vdw_other	0.308
r_nbd_other	0.235
r_nbd_refined	0.211
r_xyhbond_nbd_refined	0.194
r_symmetry_vdw_refined	0.166
r_symmetry_hbond_refined	0.149
r_nbtor_other	0.086
r_chiral_restr	0.076
r_bond_refined_d	0.016
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded