Experiment: 4KTS

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris, 0.2 M lithium sulfate, 25% PEG 3350 , pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.63	53.19

Symmetry
Space Group	P 21 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	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	1.3	30	99.5	0.043	20.6	5.2	65619	65291	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	1.3	1.4	99.6		0.448	4.6

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 3MYW	1.3	15	65291	62025	3265	99.54	0.10716	0.10606	0.12829	RANDOM	16.505

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]
1.23			-0.5		-0.73

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	40.387
r_dihedral_angle_2_deg	39.926
r_dihedral_angle_4_deg	12.741
r_dihedral_angle_3_deg	10.07
r_sphericity_bonded	9.91
r_dihedral_angle_1_deg	6.593
r_rigid_bond_restr	5.926
r_scbond_it	2.526
r_angle_refined_deg	2.086
r_mcangle_it	1.674

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	40.387
r_dihedral_angle_2_deg	39.926
r_dihedral_angle_4_deg	12.741
r_dihedral_angle_3_deg	10.07
r_sphericity_bonded	9.91
r_dihedral_angle_1_deg	6.593
r_rigid_bond_restr	5.926
r_scbond_it	2.526
r_angle_refined_deg	2.086
r_mcangle_it	1.674
r_mcbond_it	1.345
r_mcbond_other	1.306
r_angle_other_deg	0.996
r_chiral_restr	0.149
r_bond_refined_d	0.023
r_gen_planes_refined	0.011
r_bond_other_d	0.007
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