Experiment: 3M5I

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	Microbatch under oil	7.2	298	20% PEG 3350, 0.2 M magnesium chloride at pH 7.2 , Microbatch under oil, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.91	57.69

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	MAR 225		2008-11-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-BM	1.0	APS	22-BM

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	3	50	92.3	0.143	34.2	4.9	39424	36358

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	3	3.11	75.6		0.354	8.2	4.4

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	3	50	33421	1779	87.96	0.2082	0.20535	0.26047	RANDOM	40.805

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]
3.05			2.57		-5.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.628
r_dihedral_angle_3_deg	17.316
r_dihedral_angle_4_deg	16.217
r_scangle_it	5.615
r_dihedral_angle_1_deg	5.612
r_scbond_it	3.354
r_mcangle_it	1.794
r_angle_refined_deg	1.085
r_mcbond_it	0.825
r_chiral_restr	0.074

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.628
r_dihedral_angle_3_deg	17.316
r_dihedral_angle_4_deg	16.217
r_scangle_it	5.615
r_dihedral_angle_1_deg	5.612
r_scbond_it	3.354
r_mcangle_it	1.794
r_angle_refined_deg	1.085
r_mcbond_it	0.825
r_chiral_restr	0.074
r_bond_refined_d	0.008
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded