Experiment: 3DGG

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	2M Ammonium sulfate, 5% v/v Isopropanol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.28	46.05

Symmetry
Space Group	P 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	100	CCD	MARMOSAIC 225 mm CCD		2006-11-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.87260	ESRF	ID23-2

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	2.3	30	98.1	0.101	16.3	5.3		39870		-1.5

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)
	2.3	2.38	83.2		0.649	1.5	3.2	3322

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	PDB entry 32C2	2.3	30	37098	1947	98.63	0.19027	0.18736	0.24615	RANDOM	43.909

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]
1.32		-0.82	-0.18		-1.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.58
r_dihedral_angle_4_deg	16.29
r_dihedral_angle_3_deg	13.755
r_scangle_it	7.107
r_dihedral_angle_1_deg	5.87
r_scbond_it	5.27
r_mcangle_it	4.297
r_mcbond_it	3.352
r_angle_refined_deg	1.061
r_mcbond_other	0.839

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.58
r_dihedral_angle_4_deg	16.29
r_dihedral_angle_3_deg	13.755
r_scangle_it	7.107
r_dihedral_angle_1_deg	5.87
r_scbond_it	5.27
r_mcangle_it	4.297
r_mcbond_it	3.352
r_angle_refined_deg	1.061
r_mcbond_other	0.839
r_angle_other_deg	0.766
r_nbd_other	0.186
r_nbd_refined	0.175
r_nbtor_refined	0.172
r_symmetry_vdw_other	0.17
r_symmetry_hbond_refined	0.143
r_xyhbond_nbd_refined	0.14
r_symmetry_vdw_refined	0.14
r_nbtor_other	0.082
r_chiral_restr	0.062
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded