Experiment: 3G86

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.9	293	50 mM Na Citrate pH 4.9, 24% PEG 4000, 7.5% glycerol, soaking liquor containing 30% glycerol, 0.5mM inhibitor, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.46

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	ADSC QUANTUM 210		2004-11-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.3		ALS	5.0.3

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	2.2	50	98.2	0.132		4.2		59593			23.7

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)
	2.2	2.28	89.8		0.457	2.1	2.5

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	FOURIER SYNTHESIS	THROUGHOUT	PDB ENTRY 2GIQ	2.2	48.97	59593	55641	2939		0.192	0.19	0.238	RANDOM	17.5

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]
-0.02			1.15		-1.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.82
r_dihedral_angle_3_deg	15.979
r_dihedral_angle_4_deg	14.966
r_dihedral_angle_1_deg	6.128
r_scangle_it	2.743
r_scbond_it	1.813
r_angle_refined_deg	1.396
r_mcangle_it	1.265
r_angle_other_deg	0.955
r_mcbond_it	0.802

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.82
r_dihedral_angle_3_deg	15.979
r_dihedral_angle_4_deg	14.966
r_dihedral_angle_1_deg	6.128
r_scangle_it	2.743
r_scbond_it	1.813
r_angle_refined_deg	1.396
r_mcangle_it	1.265
r_angle_other_deg	0.955
r_mcbond_it	0.802
r_symmetry_vdw_other	0.213
r_nbd_refined	0.2
r_nbd_other	0.192
r_symmetry_vdw_refined	0.192
r_symmetry_hbond_refined	0.176
r_nbtor_refined	0.175
r_xyhbond_nbd_refined	0.167
r_mcbond_other	0.148
r_nbtor_other	0.086
r_chiral_restr	0.077
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_gen_planes_other	0.002
r_bond_other_d	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