Experiment: 5TGX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	24 - 28% PEG1000, 100 mM TrisHCl, 5 mM CaCl2,

Crystal Properties
Matthews coefficient	Solvent content
2.28	45.98

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	Nonius Kappa CCD		2013-12-13	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	0.9794	ALS	5.0.2

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	2.1	50	96.1	0.127	0.127	12.5	6.4		53972		1	30.46

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.29	2.37	79.9		0.851	0.613	1.1	4.1

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	MAD	THROUGHOUT	2.3	49	53972	2971	95.21	0.19992	0.19767	0.24197	RANDOM	68.234

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]
-1.53		0.99	-0.75		1.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.056
r_dihedral_angle_4_deg	21.498
r_dihedral_angle_3_deg	17.27
r_dihedral_angle_1_deg	6.775
r_long_range_B_refined	6.375
r_long_range_B_other	6.375
r_scangle_other	3.941
r_mcangle_it	3.047
r_mcangle_other	3.047
r_scbond_it	2.517

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.056
r_dihedral_angle_4_deg	21.498
r_dihedral_angle_3_deg	17.27
r_dihedral_angle_1_deg	6.775
r_long_range_B_refined	6.375
r_long_range_B_other	6.375
r_scangle_other	3.941
r_mcangle_it	3.047
r_mcangle_other	3.047
r_scbond_it	2.517
r_scbond_other	2.517
r_mcbond_it	1.94
r_mcbond_other	1.932
r_angle_refined_deg	1.928
r_angle_other_deg	1.691
r_chiral_restr	0.112
r_bond_refined_d	0.017
r_gen_planes_refined	0.014
r_bond_other_d	0.01
r_gen_planes_other	0.009
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