Experiment: 4XDY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4KQX

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5	295	0.1 M bis-tris pH 5, 20% w/v polyethylene glycol 1500

Crystal Properties
Matthews coefficient	Solvent content
3.51	64.98

Symmetry
Space Group	P 2 21 21

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		2013-03-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.9795	SSRL	BL12-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.535	102.57	99.4	0.088	7.2	4.5		157419

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	1.535	1.7	99.8		0.963	1.5	4.5

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	4KQX	1.535	102.57	145320	7699	97.25	0.18022	0.17875	0.20914	RANDOM	25.89

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]
-1.07			0.2		0.87

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	6.041
r_long_range_B_other	6.041
r_scangle_other	5.349
r_scbond_it	3.663
r_scbond_other	3.663
r_mcangle_other	2.924
r_mcangle_it	2.92
r_mcbond_it	2.246
r_mcbond_other	2.245
r_angle_refined_deg	2.038

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	6.041
r_long_range_B_other	6.041
r_scangle_other	5.349
r_scbond_it	3.663
r_scbond_other	3.663
r_mcangle_other	2.924
r_mcangle_it	2.92
r_mcbond_it	2.246
r_mcbond_other	2.245
r_angle_refined_deg	2.038
r_angle_other_deg	0.95
r_chiral_restr	0.128
r_bond_refined_d	0.022
r_gen_planes_refined	0.011
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded