Experiment: 5BXC

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1LZ0

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	1 % PEG 4000, 4.5-5 % 2-methyl-2,4-pentanediol (MPD), 100 mM ammonium sulfate, 70 mM sodium chloride, 50 mM N-[2-acetamido]-2-iminodiacetic acid (ADA), 30 mM sodium acetate, 5-8 mM cobalt chloride, pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.77

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	113	IMAGE PLATE	RIGAKU RAXIS IV++		2007-10-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.5418

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	1.4	74.33	95.1	0.033	20.4	4.07		59210

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	1.4		81.4		0.307	3.1	2.54

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	MOLECULAR REPLACEMENT	THROUGHOUT	1LZ0	1.4	74.33	56204	3005	95.08	0.18124	0.18022	0.20061	RANDOM	19.449

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]
-0.17			0.22		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.196
r_dihedral_angle_4_deg	18.578
r_dihedral_angle_3_deg	12.291
r_dihedral_angle_1_deg	6.438
r_long_range_B_refined	5.19
r_long_range_B_other	5.19
r_scangle_other	2.56
r_mcangle_it	1.764
r_mcangle_other	1.763
r_scbond_it	1.651

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.196
r_dihedral_angle_4_deg	18.578
r_dihedral_angle_3_deg	12.291
r_dihedral_angle_1_deg	6.438
r_long_range_B_refined	5.19
r_long_range_B_other	5.19
r_scangle_other	2.56
r_mcangle_it	1.764
r_mcangle_other	1.763
r_scbond_it	1.651
r_scbond_other	1.649
r_angle_refined_deg	1.507
r_mcbond_it	1.112
r_mcbond_other	1.11
r_angle_other_deg	0.969
r_chiral_restr	0.087
r_bond_refined_d	0.01
r_gen_planes_refined	0.007
r_bond_other_d	0.006
r_gen_planes_other	0.002
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