Experiment: 4BR4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.3		30% PEP 629 (PENTAERYTHRITOL PROPOXYLATE 17/8 PO/OH), 100MM NAHEPES PH 7.3, 50MM MGCL2

Crystal Properties
Matthews coefficient	Solvent content
2.8	56

Symmetry
Space Group	P 3 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			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1		BESSY	14.1

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	1.45	29	100	0.05	17.8	6.2		83235		-3

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	OTHER	THROUGHOUT	NONE	1.45	27.88	82021	1211	99.97	0.14585	0.14527	0.18313	RANDOM	23.697

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]
0.63	0.63		0.63		-2.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.713
r_sphericity_free	37.189
r_sphericity_bonded	20.198
r_dihedral_angle_4_deg	19.966
r_dihedral_angle_3_deg	14.038
r_rigid_bond_restr	7.358
r_dihedral_angle_1_deg	6.151
r_angle_refined_deg	2.001
r_chiral_restr	0.138
r_bond_refined_d	0.022

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.713
r_sphericity_free	37.189
r_sphericity_bonded	20.198
r_dihedral_angle_4_deg	19.966
r_dihedral_angle_3_deg	14.038
r_rigid_bond_restr	7.358
r_dihedral_angle_1_deg	6.151
r_angle_refined_deg	2.001
r_chiral_restr	0.138
r_bond_refined_d	0.022
r_gen_planes_refined	0.013
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_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other