4D46

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		10.5		0.08 M NH4AC, 0.1 M CAPS PH 10.5, 20% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.52	51.19

Symmetry
Space Group	P 61 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	PIXEL	DECTRIS PILATUS 6M		2013-04-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1		BESSY	14.1

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	46.96	100	0.14	16.2	19		41818		6

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	2.11	100		1.25	2.4	19.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRY 1QSG	2	68.54	39588	2099	99.98	0.16766	0.16563	0.20643	RANDOM	41.565

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]
2.06	1.03		2.06		-3.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.794
r_dihedral_angle_4_deg	19.438
r_dihedral_angle_3_deg	14.2
r_dihedral_angle_1_deg	7.234
r_scangle_it	5.59
r_scbond_it	3.851
r_mcangle_it	2.315
r_angle_refined_deg	1.752
r_mcbond_it	1.616
r_chiral_restr	0.107

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.794
r_dihedral_angle_4_deg	19.438
r_dihedral_angle_3_deg	14.2
r_dihedral_angle_1_deg	7.234
r_scangle_it	5.59
r_scbond_it	3.851
r_mcangle_it	2.315
r_angle_refined_deg	1.752
r_mcbond_it	1.616
r_chiral_restr	0.107
r_bond_refined_d	0.015
r_gen_planes_refined	0.015
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded