Experiment: 2II1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				20.0% POLYETHYLENE GLYCOL 3350, 0.2M CALCIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, NANODROP, TEMPERATURE 293K

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.27

Symmetry
Space Group	P 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	ADSC QUANTUM 315		2006-08-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2		ALS	8.2.2

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	1.898	28.892	90.3	0.116	0.116	6.1	3.7		70889			18.6

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	1.95	2	89.3		0.681	0.681	1.1	3.8

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	SAD	THROUGHOUT	1.95	28.89	70887	3594	90.2	0.17761	0.175	0.228	RANDOM	13.08

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]
0.88	1.22	-1.58	0.06	-0.71	-0.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.479
r_dihedral_angle_4_deg	13.732
r_dihedral_angle_3_deg	13.382
r_dihedral_angle_1_deg	6.487
r_scangle_it	6.406
r_scbond_it	4.87
r_mcangle_it	2.549
r_mcbond_it	1.887
r_angle_refined_deg	1.478
r_angle_other_deg	0.976

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.479
r_dihedral_angle_4_deg	13.732
r_dihedral_angle_3_deg	13.382
r_dihedral_angle_1_deg	6.487
r_scangle_it	6.406
r_scbond_it	4.87
r_mcangle_it	2.549
r_mcbond_it	1.887
r_angle_refined_deg	1.478
r_angle_other_deg	0.976
r_mcbond_other	0.47
r_symmetry_vdw_refined	0.289
r_metal_ion_refined	0.224
r_nbd_refined	0.217
r_symmetry_vdw_other	0.217
r_symmetry_hbond_refined	0.217
r_nbd_other	0.189
r_xyhbond_nbd_refined	0.177
r_nbtor_refined	0.165
r_chiral_restr	0.112
r_nbtor_other	0.084
r_symmetry_metal_ion_refined	0.07
r_bond_refined_d	0.014
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded