4TQ8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.7	293	Protein: 5 mg/ml 1 milli-M ligand Precipitant: 60% (30% PEG-4K, 0.2 M imidazole malate, pH 6.0) 40% (24% MPEG-5K, 0.1 M sodium acetate, pH 5.5) Drops: 1 micro-L protein-ligand complex 1 micro-L precipitant. Cryoprotectant:: 40% (12.5 % diethylene glycol + 12.5 % ethylene glycol + 12.5 % glycerol + 12.5 % 1,2-propanediol + 12.5 % DMSO + 12.5 % 1,4-dioxane), 25% MPEG 5K, 0.1 M sodium propionate, sodium cacodylate, Bis-Tris-propane(65% component A pH 4; 35% B pH 9.5 and 1 milli-M ligand.

Crystal Properties
Matthews coefficient	Solvent content
2.14	42.46

Symmetry
Space Group	P 21 21 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 2M-F		2014-02-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.8729	ESRF	ID23-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.52	43.1	99.8	0.145	0.137	11.9	8.73	37141	37078		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.52	1.61	98.8		1.01	7.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	FOURIER SYNTHESIS	THROUGHOUT	1.52	38.56	35223	1854	99.84	0.18728	0.18605	0.2098	RANDOM	22.219

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]
0.51			-0.54		0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.192
r_dihedral_angle_3_deg	14.879
r_dihedral_angle_4_deg	13.451
r_dihedral_angle_1_deg	6.064
r_angle_refined_deg	2.112
r_chiral_restr	0.15
r_bond_refined_d	0.022
r_gen_planes_refined	0.011
r_bond_other_d
r_angle_other_deg

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.192
r_dihedral_angle_3_deg	14.879
r_dihedral_angle_4_deg	13.451
r_dihedral_angle_1_deg	6.064
r_angle_refined_deg	2.112
r_chiral_restr	0.15
r_bond_refined_d	0.022
r_gen_planes_refined	0.011
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_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded