2CGJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				17% PEG 8000, 120 MM LICL

Crystal Properties
Matthews coefficient	Solvent content
1.9	35

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	100	CCD	MARRESEARCH		2005-09-06	M	SINGLE WAVELENGTH
2	1	x-ray

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	2.26	49	99.2	0.07	7.4	7.6		20321

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	2.26	2.34	94.1		0.55	3.7	4.8

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	2.26	49.21	19305	1017	99.2	0.208	0.206	0.25	RANDOM	56.79

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]
2.29			-0.84		-1.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.182
r_dihedral_angle_3_deg	15.731
r_dihedral_angle_4_deg	14.719
r_dihedral_angle_1_deg	4.947
r_scangle_it	1.034
r_angle_refined_deg	1.027
r_scbond_it	0.63
r_mcangle_it	0.568
r_mcbond_it	0.325
r_nbtor_refined	0.294

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.182
r_dihedral_angle_3_deg	15.731
r_dihedral_angle_4_deg	14.719
r_dihedral_angle_1_deg	4.947
r_scangle_it	1.034
r_angle_refined_deg	1.027
r_scbond_it	0.63
r_mcangle_it	0.568
r_mcbond_it	0.325
r_nbtor_refined	0.294
r_nbd_refined	0.174
r_symmetry_vdw_refined	0.167
r_symmetry_hbond_refined	0.127
r_xyhbond_nbd_refined	0.118
r_chiral_restr	0.062
r_bond_refined_d	0.008
r_gen_planes_refined	0.002
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