3C74

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		297	PEG400, NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 297K

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.61

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		CCD	MAR CCD 165 mm	mirrors	2006-11-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X13	1.0500	EMBL/DESY, HAMBURG	X13

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.38	20					61088

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	2.38	19.94	59239	1849	98.39	0.20944	0.20794	0.25787	RANDOM	34.733

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		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.5
r_dihedral_angle_4_deg	15.996
r_dihedral_angle_3_deg	14.026
r_dihedral_angle_1_deg	5.026
r_angle_refined_deg	1.154
r_scangle_it	0.872
r_scbond_it	0.529
r_mcangle_it	0.498
r_nbtor_refined	0.288
r_mcbond_it	0.284

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.5
r_dihedral_angle_4_deg	15.996
r_dihedral_angle_3_deg	14.026
r_dihedral_angle_1_deg	5.026
r_angle_refined_deg	1.154
r_scangle_it	0.872
r_scbond_it	0.529
r_mcangle_it	0.498
r_nbtor_refined	0.288
r_mcbond_it	0.284
r_nbd_refined	0.166
r_symmetry_hbond_refined	0.13
r_symmetry_vdw_refined	0.129
r_xyhbond_nbd_refined	0.104
r_chiral_restr	0.076
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded