Experiment: 3KP9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	7	298	15% PEG1000, 0.2M magnesium chloride, pH 7, EVAPORATION, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
5.85	78.985

Symmetry
Space Group	P 61

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	200	CCD	ADSC QUANTUM 315		2008-11-20	M	MIR

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-C	1.00718	APS	24-ID-C

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	3.6	118.6	99.1			8650	8572	1	1

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	MIR	THROUGHOUT	3.6	44.83	7714	855	99.05	0.25627	0.25114	0.305	RANDOM	55.017

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]
2.74	1.37		2.74		-4.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.577
r_dihedral_angle_3_deg	22.001
r_dihedral_angle_4_deg	17.564
r_dihedral_angle_1_deg	7.79
r_angle_refined_deg	1.492
r_scangle_it	1.443
r_scbond_it	0.847
r_mcangle_it	0.692
r_mcbond_it	0.355
r_chiral_restr	0.106

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.577
r_dihedral_angle_3_deg	22.001
r_dihedral_angle_4_deg	17.564
r_dihedral_angle_1_deg	7.79
r_angle_refined_deg	1.492
r_scangle_it	1.443
r_scbond_it	0.847
r_mcangle_it	0.692
r_mcbond_it	0.355
r_chiral_restr	0.106
r_bond_refined_d	0.011
r_gen_planes_refined	0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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