Experiment: 5BYZ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	11 % PEG4000 0.01 M MgCl2 0.18 M Na-Formiate 0.10 M MES, pH=6.50 0.01 M Tris/Cl, pH=8.50

Crystal Properties
Matthews coefficient	Solvent content
3.24	62.05

Symmetry
Space Group	P 41 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2012-05-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.00003	SLS	X06SA

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	1.65	72.82	99.5	0.043	24.22	7.1		62385

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	1.65	1.74	98.8		0.069		7

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	1.65	72.82	58548	3506	99.47	0.1747	0.17367	0.19225	RANDOM	17.515

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]
0.88			0.88		-1.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.542
r_dihedral_angle_4_deg	17.934
r_dihedral_angle_3_deg	12.014
r_dihedral_angle_1_deg	5.289
r_scangle_it	4.359
r_scbond_it	2.854
r_mcangle_it	1.98
r_angle_refined_deg	1.203
r_mcbond_it	1.203
r_angle_other_deg	0.994

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.542
r_dihedral_angle_4_deg	17.934
r_dihedral_angle_3_deg	12.014
r_dihedral_angle_1_deg	5.289
r_scangle_it	4.359
r_scbond_it	2.854
r_mcangle_it	1.98
r_angle_refined_deg	1.203
r_mcbond_it	1.203
r_angle_other_deg	0.994
r_mcbond_other	0.358
r_chiral_restr	0.067
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001
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_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