Experiment: 2XUE

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		MORPHEUS SCREEN (MOLECULAR DIMENSIONS) CONDITION A12 (0.03M MGCL2, 0.03M CACL2, 0.1M TRIS HCL/BICINE PH 8.5, 12.5%V/V MPD, 12.5%W/V PEG1000, 12.5%W/V PEG3350)

Crystal Properties
Matthews coefficient	Solvent content
2.53	51.04

Symmetry
Space Group	P 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 CCD		2010-04-28	M	SINGLE WAVELENGTH
2	1	x-ray		CCD	ADSC CCD			M

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	40	89.9	0.06	12.3	2.3		61840		2

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	2.03	56.1		0.51	1.5	2.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	SAD	THROUGHOUT	NONE	2	71.13	59387	2450	89.76	0.18081	0.17932	0.21574	RANDOM	44.196

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]
0.95	-2.46	-1.11	1.4	1.85	0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.901
r_dihedral_angle_4_deg	13.019
r_dihedral_angle_3_deg	12.713
r_dihedral_angle_1_deg	7.485
r_scangle_it	3.072
r_scbond_it	2.025
r_mcangle_it	1.722
r_angle_refined_deg	1.089
r_mcbond_it	0.876
r_angle_other_deg	0.806

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.901
r_dihedral_angle_4_deg	13.019
r_dihedral_angle_3_deg	12.713
r_dihedral_angle_1_deg	7.485
r_scangle_it	3.072
r_scbond_it	2.025
r_mcangle_it	1.722
r_angle_refined_deg	1.089
r_mcbond_it	0.876
r_angle_other_deg	0.806
r_mcbond_other	0.098
r_chiral_restr	0.063
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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