Experiment: 4BRD

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.6		100MM NAMES PH 5.6, 12% PEG3350, 200MM MGCL2

Crystal Properties
Matthews coefficient	Solvent content
2.2	44

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100					M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE

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	1.5	29	99.4	0.04	17	4.5		115389		-3	15.8

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	1.5	29.2	113023	2307	99.4	0.14143	0.14028	0.19685	RANDOM	21.967

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]
-0.8		0.48	-0.95		1.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.279
r_sphericity_free	31.216
r_sphericity_bonded	20.855
r_dihedral_angle_4_deg	18.482
r_dihedral_angle_3_deg	13.859
r_dihedral_angle_1_deg	5.97
r_rigid_bond_restr	5.353
r_angle_refined_deg	1.949
r_chiral_restr	0.126
r_bond_refined_d	0.019

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.279
r_sphericity_free	31.216
r_sphericity_bonded	20.855
r_dihedral_angle_4_deg	18.482
r_dihedral_angle_3_deg	13.859
r_dihedral_angle_1_deg	5.97
r_rigid_bond_restr	5.353
r_angle_refined_deg	1.949
r_chiral_restr	0.126
r_bond_refined_d	0.019
r_gen_planes_refined	0.011
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