Experiment: 6C28

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	0.17 M lithium sulfate, 23.5% PEG 4K, 1 mM DTT, 0.085 M Tris-HCl pH 8.5, 15% glycerol

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.58

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	MARMOSAIC 300 mm CCD		2014-04-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97857	APS	21-ID-G

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	2.09	128.801	99	0.056	0.061	0.024	1	20.5	6.6		43271

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.09	2.126	98.5		0.95	1.029	0.392	0.8	2.2	6.7

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	2.09	80.92	41175	2095	99.03	0.21173	0.20897	0.26406	RANDOM	48.386

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]
3.18			-0.47		-2.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.067
r_dihedral_angle_4_deg	23.412
r_dihedral_angle_3_deg	18.995
r_long_range_B_refined	10.045
r_long_range_B_other	10.032
r_scangle_other	8.089
r_dihedral_angle_1_deg	6.813
r_mcangle_it	6.041
r_mcangle_other	6.04
r_scbond_it	5.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.067
r_dihedral_angle_4_deg	23.412
r_dihedral_angle_3_deg	18.995
r_long_range_B_refined	10.045
r_long_range_B_other	10.032
r_scangle_other	8.089
r_dihedral_angle_1_deg	6.813
r_mcangle_it	6.041
r_mcangle_other	6.04
r_scbond_it	5.43
r_scbond_other	5.429
r_mcbond_it	4.187
r_mcbond_other	4.179
r_angle_refined_deg	2.12
r_angle_other_deg	1.161
r_chiral_restr	0.129
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded