Experiment: 3BUC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	8% PEG 8000, 0.1M sodium chloride, 0.05M magnesium chloride, 0.1M cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.19	61.5

Symmetry
Space Group	P 65 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100				2007-10-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	0.9717	APS	19-BM

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	2.59	50	98.9	0.049	22.3	6.2	13373	13373

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.59	2.63	100		0.677	2.1	5.9	649

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.59	20	12394	654	97.42	0.2504	0.24848	0.28673	RANDOM	46.994

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]
-1.67	-0.83		-1.67		2.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.165
r_dihedral_angle_3_deg	15.343
r_dihedral_angle_4_deg	14.424
r_dihedral_angle_1_deg	5.71
r_scangle_it	1.354
r_angle_refined_deg	1.279
r_scbond_it	0.777
r_mcangle_it	0.48
r_nbtor_refined	0.305
r_mcbond_it	0.265

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.165
r_dihedral_angle_3_deg	15.343
r_dihedral_angle_4_deg	14.424
r_dihedral_angle_1_deg	5.71
r_scangle_it	1.354
r_angle_refined_deg	1.279
r_scbond_it	0.777
r_mcangle_it	0.48
r_nbtor_refined	0.305
r_mcbond_it	0.265
r_nbd_refined	0.195
r_symmetry_vdw_refined	0.195
r_xyhbond_nbd_refined	0.166
r_symmetry_hbond_refined	0.129
r_chiral_restr	0.072
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
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_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded