5ETQ

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	281	PROTEIN 6.9 MG/ML, 1 MM AMPCPP, 1 MM INHIBITOR, 0.202 M MAGNESIUM CHLORIDE, 0.1 M TRIS CHLORIDE, 20%w/v PEG8000, 50 MM SODIUM THIOCYANATE

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.36

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r		2015-02-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2	0.9707	Australian Synchrotron	MX2

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	1.96	68.2	100	0.117	9.1	7		23517

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	1.96	2.01	99.8		0.497	3.2	6.6

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	4CWB	1.96	50.76	22352	1146	99.94	0.18384	0.18219	0.21566	RANDOM	12.433

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]
-0.19		-0.92	2.16		-1.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.713
r_dihedral_angle_4_deg	12.936
r_dihedral_angle_3_deg	11.845
r_dihedral_angle_1_deg	6.36
r_long_range_B_refined	6.351
r_long_range_B_other	6.351
r_scangle_other	5.092
r_angle_other_deg	3.613
r_scbond_it	3.499
r_scbond_other	3.497

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.713
r_dihedral_angle_4_deg	12.936
r_dihedral_angle_3_deg	11.845
r_dihedral_angle_1_deg	6.36
r_long_range_B_refined	6.351
r_long_range_B_other	6.351
r_scangle_other	5.092
r_angle_other_deg	3.613
r_scbond_it	3.499
r_scbond_other	3.497
r_mcangle_other	2.212
r_mcangle_it	2.204
r_angle_refined_deg	1.884
r_mcbond_it	1.571
r_mcbond_other	1.553
r_chiral_restr	0.252
r_bond_refined_d	0.012
r_gen_planes_other	0.009
r_gen_planes_refined	0.007
r_bond_other_d
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