Experiment: 1Y6Z

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.2	298	PEG3350, TRIS-HCl, NaCl, pH 8.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.2	44

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 210		2004-11-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID	0.9791	APS	17-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.88	59	97.7			39020	38123	2	-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	1.97	96.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	SAD	THROUGHOUT	1.88	58.93	39020	36930	1193	96.59	0.20804	0.20804	0.20605	0.2675	RANDOM	37.349

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]
0.92	-0.26	-0.69	-0.51	0.95	-0.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.69
r_dihedral_angle_3_deg	18.977
r_dihedral_angle_4_deg	16.47
r_dihedral_angle_1_deg	8.443
r_scangle_it	4.268
r_scbond_it	3.003
r_mcangle_it	2.258
r_angle_refined_deg	1.88
r_mcbond_it	1.416
r_nbtor_refined	0.315

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.69
r_dihedral_angle_3_deg	18.977
r_dihedral_angle_4_deg	16.47
r_dihedral_angle_1_deg	8.443
r_scangle_it	4.268
r_scbond_it	3.003
r_mcangle_it	2.258
r_angle_refined_deg	1.88
r_mcbond_it	1.416
r_nbtor_refined	0.315
r_symmetry_vdw_refined	0.301
r_nbd_refined	0.248
r_symmetry_hbond_refined	0.18
r_xyhbond_nbd_refined	0.178
r_chiral_restr	0.171
r_bond_refined_d	0.019
r_gen_planes_refined	0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded