Experiment: 4BRC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.4		100MM NAMES PH 5.4, 15% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.2	43

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	CCD	MARMOSAIC 225 mm CCD			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	1.3	29	99.1	0.07	7.3	3.4		173270		-3	9.9

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	1.3	28.48	171514	1728	98.96	0.13638	0.1359	0.18559	RANDOM	17.702

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]
0.09		1.31	-0.78		0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.397
r_sphericity_free	33.015
r_sphericity_bonded	16.557
r_dihedral_angle_3_deg	12.912
r_dihedral_angle_4_deg	6.635
r_rigid_bond_restr	6.526
r_dihedral_angle_1_deg	5.978
r_angle_refined_deg	2.044
r_chiral_restr	0.136
r_bond_refined_d	0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.397
r_sphericity_free	33.015
r_sphericity_bonded	16.557
r_dihedral_angle_3_deg	12.912
r_dihedral_angle_4_deg	6.635
r_rigid_bond_restr	6.526
r_dihedral_angle_1_deg	5.978
r_angle_refined_deg	2.044
r_chiral_restr	0.136
r_bond_refined_d	0.02
r_gen_planes_refined	0.014
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