2GC1

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1X8E	PDB ENTRY 1X8E

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	290	0.05 M ammonium sulphate, 0.1 M sodium acetate pH 4.6, 20% PEG monoethyl ether 2000, 5 mM D-sorbitol 6-phosphate, 5mM ZnCl2, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
2.51	50.98

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH	Osmic Varimax	2005-03-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.95	69.673	92.1	0.062	0.062	9.6	4.6	28380	28380			25.9

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.95	2.06	88.2	88.5	0.379	0.379	2	4.5

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1X8E	1.95	19.92	28346	28346	1436	91.75	0.201	0.201	0.198	0.255	RANDOM	25.979

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]
0.01		0.09	0.01		0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.661
r_dihedral_angle_4_deg	15.698
r_dihedral_angle_3_deg	15.424
r_dihedral_angle_1_deg	6.342
r_scangle_it	2.23
r_angle_refined_deg	1.653
r_scbond_it	1.455
r_mcangle_it	1.102
r_mcbond_it	0.65
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.661
r_dihedral_angle_4_deg	15.698
r_dihedral_angle_3_deg	15.424
r_dihedral_angle_1_deg	6.342
r_scangle_it	2.23
r_angle_refined_deg	1.653
r_scbond_it	1.455
r_mcangle_it	1.102
r_mcbond_it	0.65
r_nbtor_refined	0.309
r_symmetry_vdw_refined	0.203
r_nbd_refined	0.187
r_xyhbond_nbd_refined	0.127
r_symmetry_hbond_refined	0.126
r_metal_ion_refined	0.117
r_symmetry_metal_ion_refined	0.106
r_chiral_restr	0.085
r_bond_refined_d	0.01
r_gen_planes_refined	0.004