Experiment: 2BYO

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		1.8 M NACL, 0.1 M ZN-ACETATE, 0.1 M IMIDAZOLE-MALATE, PH 8.0

Crystal Properties
Matthews coefficient	Solvent content
2.7	53

Symmetry
Space Group	P 65 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC CCD		2004-10-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.15	20	98.6	0.057	0.057	24	8.4		13680			28.33

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.15	2.27	98.6		0.121	0.121	5.7	5.2

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	OTHER	THROUGHOUT	2.15	19.14	12239	1356	98.7	0.189	0.185	0.224	RANDOM	53.58

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]
1.45	0.72		1.45		-2.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.886
r_dihedral_angle_4_deg	16.746
r_dihedral_angle_3_deg	12.585
r_dihedral_angle_1_deg	6.377
r_scangle_it	2.394
r_scbond_it	1.788
r_mcangle_it	1.416
r_angle_refined_deg	1.268
r_mcbond_it	1.187
r_angle_other_deg	0.701

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.886
r_dihedral_angle_4_deg	16.746
r_dihedral_angle_3_deg	12.585
r_dihedral_angle_1_deg	6.377
r_scangle_it	2.394
r_scbond_it	1.788
r_mcangle_it	1.416
r_angle_refined_deg	1.268
r_mcbond_it	1.187
r_angle_other_deg	0.701
r_symmetry_hbond_refined	0.249
r_nbd_refined	0.216
r_symmetry_vdw_refined	0.188
r_nbd_other	0.183
r_xyhbond_nbd_refined	0.175
r_nbtor_refined	0.161
r_symmetry_vdw_other	0.137
r_nbtor_other	0.081
r_chiral_restr	0.069
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded