Experiment: 3CDB

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
2.24	45.1

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	MAR CCD 165 mm		2003-07-10	M	SINGLE WAVELENGTH

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

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	50	92.8	0.063	8.7	3.1		68943

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	64.4		0.324		2.3	4781

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	2.3	50	68649	3496	92.88	0.204	0.202	0.239	RANDOM	32.583

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]
0.8		-1.18	-1.29		-0.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.448
r_scangle_it	1.567
r_angle_refined_deg	1.153
r_angle_other_deg	0.887
r_scbond_it	0.852
r_mcangle_it	0.648
r_mcbond_it	0.34
r_nbd_other	0.206
r_symmetry_hbond_refined	0.174
r_nbd_refined	0.171

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.448
r_scangle_it	1.567
r_angle_refined_deg	1.153
r_angle_other_deg	0.887
r_scbond_it	0.852
r_mcangle_it	0.648
r_mcbond_it	0.34
r_nbd_other	0.206
r_symmetry_hbond_refined	0.174
r_nbd_refined	0.171
r_symmetry_vdw_other	0.171
r_symmetry_vdw_refined	0.156
r_xyhbond_nbd_refined	0.145
r_nbtor_other	0.08
r_chiral_restr	0.057
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.002