Experiment: 4GTP

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3EU5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	20% (w/v) PEG 4000, 0.2M MgCl2, 0.1M Tris, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
3.24	62.05

Symmetry
Space Group	P 61

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2009-11-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	1.0000	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.75	29.91	99.9	0.078	17.8	6.3	30875	30855			47.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.75	2.85	100		0.36	5	6.4

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	3EU5	2.75	29.91	30875	29277	1557	99.97	0.17922	0.17671	0.22565	RANDOM	42.888

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]
0.35	0.18		0.35		-0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.689
r_dihedral_angle_4_deg	21.336
r_dihedral_angle_3_deg	19.313
r_dihedral_angle_1_deg	7.086
r_angle_other_deg	4.038
r_scangle_it	3.34
r_scbond_it	2.131
r_angle_refined_deg	1.883
r_mcangle_it	1.524
r_mcbond_it	0.817

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.689
r_dihedral_angle_4_deg	21.336
r_dihedral_angle_3_deg	19.313
r_dihedral_angle_1_deg	7.086
r_angle_other_deg	4.038
r_scangle_it	3.34
r_scbond_it	2.131
r_angle_refined_deg	1.883
r_mcangle_it	1.524
r_mcbond_it	0.817
r_symmetry_vdw_refined	0.31
r_symmetry_vdw_other	0.298
r_nbd_refined	0.264
r_nbd_other	0.255
r_nbtor_refined	0.208
r_xyhbond_nbd_refined	0.196
r_symmetry_hbond_refined	0.141
r_nbtor_other	0.111
r_chiral_restr	0.108
r_metal_ion_refined	0.076
r_bond_refined_d	0.02
r_gen_planes_other	0.009
r_gen_planes_refined	0.007
r_bond_other_d
r_mcbond_other