1GTN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1GTF

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		0.2M K-GLUTAMATE, 50MM TRIETHANOLAMINE PH8.0,10MM MGCL2, 8-11% MONOMETHYL PEG 2000,+0.4M KCL AT END, pH 8.00

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.4

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120				1999-02-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	2.5	20	94.6	0.05	13.5	1.8		65753

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	2.5	2.59	77		0.265	2.4	1.6

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	1GTF	2.5	19.84	63405	1312	100	0.236	0.235	0.273	RANDOM

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_4_deg	18.994
r_dihedral_angle_3_deg	18.287
r_angle_other_deg	1.842
r_scangle_it	1.706
r_scbond_it	1.201
r_mcangle_it	0.786
r_mcbond_it	0.458
r_symmetry_vdw_refined	0.386
r_symmetry_hbond_refined	0.339
r_nbd_refined	0.246

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_4_deg	18.994
r_dihedral_angle_3_deg	18.287
r_angle_other_deg	1.842
r_scangle_it	1.706
r_scbond_it	1.201
r_mcangle_it	0.786
r_mcbond_it	0.458
r_symmetry_vdw_refined	0.386
r_symmetry_hbond_refined	0.339
r_nbd_refined	0.246
r_xyhbond_nbd_refined	0.151
r_chiral_restr	0.107
r_bond_refined_d	0.018
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_refined_deg
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded