2CDQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.2 M DI-SODIUM TARTRATE DIHYDRATE, 20 % PEG 3350, pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
4.2	74

Symmetry
Space Group	I 41

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	MIRRORS	2004-12-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A		ESRF	BM30A

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	2.85	30	96.6	0.072	8.3	3.1		38693

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	2.85	3	98.1		0.44	1.7	3

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	2.85	15.67	36566	1936	100	0.204	0.202	0.244	RANDOM	62.32

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]
0.55			0.55		-1.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.433
r_dihedral_angle_3_deg	18.169
r_dihedral_angle_4_deg	17.876
r_dihedral_angle_1_deg	5.556
r_scangle_it	1.615
r_angle_refined_deg	1.121
r_scbond_it	1.082
r_mcangle_it	0.766
r_mcbond_it	0.514
r_nbtor_refined	0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.433
r_dihedral_angle_3_deg	18.169
r_dihedral_angle_4_deg	17.876
r_dihedral_angle_1_deg	5.556
r_scangle_it	1.615
r_angle_refined_deg	1.121
r_scbond_it	1.082
r_mcangle_it	0.766
r_mcbond_it	0.514
r_nbtor_refined	0.3
r_nbd_refined	0.201
r_symmetry_hbond_refined	0.158
r_xyhbond_nbd_refined	0.142
r_symmetry_vdw_refined	0.138
r_chiral_restr	0.077
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded