1GTF

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1C9S

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

Crystal Properties
Matthews coefficient	Solvent content
2.4	49

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	1.75	50	96.1	0.073	15	3		546919

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	1.75	1.78	82.6		0.45	1.7	2.2

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	1C9S	1.75	47.67	182643	1848	100	0.194	0.194	0.242	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	21.025
r_dihedral_angle_3_deg	14.181
r_scangle_it	4.077
r_scbond_it	2.862
r_mcangle_it	1.698
r_angle_other_deg	1.694
r_mcbond_it	0.975
r_symmetry_vdw_refined	0.302
r_nbd_refined	0.228
r_symmetry_hbond_refined	0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_4_deg	21.025
r_dihedral_angle_3_deg	14.181
r_scangle_it	4.077
r_scbond_it	2.862
r_mcangle_it	1.698
r_angle_other_deg	1.694
r_mcbond_it	0.975
r_symmetry_vdw_refined	0.302
r_nbd_refined	0.228
r_symmetry_hbond_refined	0.21
r_xyhbond_nbd_refined	0.19
r_chiral_restr	0.126
r_bond_refined_d	0.016
r_gen_planes_refined	0.008
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