Experiment: 5BYY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.01 M Tris 8.50 0.01 M MgCl2 13 % PEG4000 0.18 M Na-formiate 0.10 M MES, pH=6.50

Crystal Properties
Matthews coefficient	Solvent content
2.97	58.58

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 X06DA	1.00003	SLS	X06DA

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	2.79	70.19	99.9	0.069	21.7	5.9		12141

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	2.79	3.04	100		0.44		5.7

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	2.79	70.19	11433	692	99.87	0.22342	0.22059	0.27285	RANDOM	19.315

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]
1.69			1.69		-3.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.461
r_dihedral_angle_4_deg	18.762
r_dihedral_angle_3_deg	13.02
r_dihedral_angle_1_deg	4.793
r_scangle_it	3.827
r_scbond_it	2.397
r_mcangle_it	1.744
r_angle_other_deg	1.359
r_angle_refined_deg	1.073
r_mcbond_it	0.932

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.461
r_dihedral_angle_4_deg	18.762
r_dihedral_angle_3_deg	13.02
r_dihedral_angle_1_deg	4.793
r_scangle_it	3.827
r_scbond_it	2.397
r_mcangle_it	1.744
r_angle_other_deg	1.359
r_angle_refined_deg	1.073
r_mcbond_it	0.932
r_mcbond_other	0.103
r_chiral_restr	0.058
r_bond_refined_d	0.008
r_gen_planes_refined	0.004
r_bond_other_d	0.001
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