Experiment: 4BRP

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.4		100MM NAMES PH 6.4, 14% PEG3350, 200MM KBR

Crystal Properties
Matthews coefficient	Solvent content
2.4	48

Symmetry
Space Group	P 32 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					M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2		BESSY	14.2

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	2.5	29	99.9	0.09	11.8	6.3		55117		-3	66

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	2.5	29.08	53677	1397	99.85	0.17814	0.17711	0.21866	RANDOM	60.578

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]
-16.94			-16.94		33.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.661
r_dihedral_angle_3_deg	15.634
r_dihedral_angle_4_deg	12.117
r_dihedral_angle_1_deg	6.396
r_angle_refined_deg	1.82
r_angle_other_deg	1.297
r_chiral_restr	0.106
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
r_gen_planes_other	0.005

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.661
r_dihedral_angle_3_deg	15.634
r_dihedral_angle_4_deg	12.117
r_dihedral_angle_1_deg	6.396
r_angle_refined_deg	1.82
r_angle_other_deg	1.297
r_chiral_restr	0.106
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
r_gen_planes_other	0.005
r_bond_other_d	0.004
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded