Experiment: 3CCZ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	293	protein 15-20 mg/ml, Ligand (saturated),PEG 4000, MgCl2 0.2M, Tris-HCL pH8 0.1M, 7-10 days, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.62

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	CCD	ADSC QUANTUM 210		2004-06-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID	1.0000	APS	17-ID

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	1.7	50	93.6	0.041	26.4	3.7		187138

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)
	1.7	1.76	66.9		0.116		3.1	13330

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.7	50	187015	3756	93.56	0.233	0.232	0.257	RANDOM	25.234

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]
0.41		0.85	0.26		-0.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.391
r_angle_other_deg	1.155
r_scangle_it	0.89
r_angle_refined_deg	0.86
r_scbond_it	0.492
r_mcangle_it	0.433
r_mcbond_it	0.23
r_nbd_other	0.181
r_nbd_refined	0.149
r_symmetry_vdw_other	0.138

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.391
r_angle_other_deg	1.155
r_scangle_it	0.89
r_angle_refined_deg	0.86
r_scbond_it	0.492
r_mcangle_it	0.433
r_mcbond_it	0.23
r_nbd_other	0.181
r_nbd_refined	0.149
r_symmetry_vdw_other	0.138
r_symmetry_vdw_refined	0.088
r_nbtor_other	0.076
r_xyhbond_nbd_refined	0.071
r_chiral_restr	0.049
r_symmetry_hbond_refined	0.019
r_bond_refined_d	0.005
r_gen_planes_refined	0.002
r_bond_other_d	0.001
r_gen_planes_other	0.001