Experiment: 4KTU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3MWY	PDB ENTRY 3MWY

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M sodium cacodylate, 0.2 M ammonium sulfate, 30% PEG 8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.18

Symmetry
Space Group	P 32 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	PSI PILATUS 6M		2013-03-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0	SLS	X06SA

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	1.35	30	99.447291	0.051	17	5.3		47008	2	2

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	1.35	1.45	100		0.351	4.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 3MWY	1.35	15	47008	44656	2351	99.39	0.13617	0.13487	0.16044	RANDOM	19.901

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]
-0.12	-0.12		-0.12		0.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.725
r_sphericity_free	40.7
r_sphericity_bonded	12.335
r_dihedral_angle_3_deg	12.256
r_dihedral_angle_4_deg	7.804
r_dihedral_angle_1_deg	6.699
r_rigid_bond_restr	5.17
r_scbond_it	3.395
r_mcangle_it	2.462
r_mcbond_it	2.106

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.725
r_sphericity_free	40.7
r_sphericity_bonded	12.335
r_dihedral_angle_3_deg	12.256
r_dihedral_angle_4_deg	7.804
r_dihedral_angle_1_deg	6.699
r_rigid_bond_restr	5.17
r_scbond_it	3.395
r_mcangle_it	2.462
r_mcbond_it	2.106
r_mcbond_other	2.051
r_angle_refined_deg	1.915
r_angle_other_deg	0.963
r_chiral_restr	0.129
r_bond_refined_d	0.02
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.001
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other