Experiment: 5L8Y

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	20% PEG 3350, 0.4 M sodium formate, 0.3 M guanidine, 0.1 M MES

Crystal Properties
Matthews coefficient	Solvent content
2.85	56.84

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M-F	CRL	2013-10-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.97949	Diamond	I04

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	2.14	57.97	97.7	0.057	0.998	13.4	3.3		45186

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	2.14	2.2	98.1		0.578	2.2	3.1

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	FOURIER SYNTHESIS	THROUGHOUT	2.14	57.97	43013	2162	97.56	0.18259	0.18085	0.21684	RANDOM	51.13

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]
4.24		-0.85	1.77		-4.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.036
r_dihedral_angle_3_deg	15.322
r_dihedral_angle_4_deg	14.292
r_long_range_B_refined	8.423
r_long_range_B_other	8.423
r_scangle_other	6.212
r_dihedral_angle_1_deg	5.432
r_mcangle_it	5.238
r_mcangle_other	5.238
r_scbond_it	4.065

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.036
r_dihedral_angle_3_deg	15.322
r_dihedral_angle_4_deg	14.292
r_long_range_B_refined	8.423
r_long_range_B_other	8.423
r_scangle_other	6.212
r_dihedral_angle_1_deg	5.432
r_mcangle_it	5.238
r_mcangle_other	5.238
r_scbond_it	4.065
r_scbond_other	4.064
r_mcbond_it	3.46
r_mcbond_other	3.458
r_angle_refined_deg	1.461
r_angle_other_deg	1.191
r_chiral_restr	0.086
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
r_bond_other_d	0.005
r_gen_planes_other	0.005
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