Experiment: 4GTT

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	285	RabGGTase in 20mM Hepes pH7.2, 100mM NaCl and 2mM DTT was mixed with 15% PEG3350, 0.2M Ca Acetate, 0.1M Hepes pH7.2. The obtained crystals was soaked with 20% PEG3350, 0.2M Ca Acetate, 5% Glycerol in the presence of 1mM inhibitor for 12 hour., VAPOR DIFFUSION, HANGING DROP, temperature 285K

Crystal Properties
Matthews coefficient	Solvent content
2.32	47.04

Symmetry
Space Group	P 21 21 21

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		2009-05-01	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	2.05	20	99.3	0.043	19.5	4.1	44639	44335			41.4

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	2.05	2.15	99.9		0.361	4.1	4.1

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	3DSS	2.05	19.99	44639	42081	2227	99.41	0.17903	0.17621	0.23323	RANDOM	37.353

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]
1.61			-0.14		-1.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.772
r_dihedral_angle_4_deg	17.954
r_dihedral_angle_3_deg	15.526
r_dihedral_angle_1_deg	4.778
r_scangle_it	4.197
r_angle_other_deg	4.166
r_mcbond_other	3.003
r_scbond_it	2.669
r_mcangle_it	2.12
r_mcbond_it	1.215

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.772
r_dihedral_angle_4_deg	17.954
r_dihedral_angle_3_deg	15.526
r_dihedral_angle_1_deg	4.778
r_scangle_it	4.197
r_angle_other_deg	4.166
r_mcbond_other	3.003
r_scbond_it	2.669
r_mcangle_it	2.12
r_mcbond_it	1.215
r_angle_refined_deg	1.205
r_xyhbond_nbd_other	0.35
r_nbd_other	0.237
r_nbd_refined	0.23
r_symmetry_vdw_other	0.222
r_xyhbond_nbd_refined	0.213
r_symmetry_vdw_refined	0.184
r_nbtor_refined	0.182
r_metal_ion_refined	0.127
r_symmetry_hbond_refined	0.115
r_symmetry_metal_ion_refined	0.113
r_nbtor_other	0.107
r_chiral_restr	0.073
r_bond_refined_d	0.012
r_gen_planes_other	0.006
r_gen_planes_refined	0.004
r_bond_other_d
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded