5LY7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		Crystallographic structure of NagZ from Pseudomonas aeruginosa

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	291	30% PEG 8000, 100 mM Sodium Cacodylate pH 6.0, 200 mM Sodium Acetate pH 6.0

Crystal Properties
Matthews coefficient	Solvent content
2.09	41.17

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	PIXEL	DECTRIS PILATUS 6M		2015-10-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALBA BEAMLINE XALOC	0.97925	ALBA	XALOC

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	CC (Half)	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	3.1	73.23	93.1	0.182	0.146	0.929	4.2	2.2		10753		2	19.14

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.1	3.31	92.7		0.405	0.75	2.2	2.1

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	Crystallographic structure of NagZ from Pseudomonas aeruginosa	3.1	73.23	10175	565	92.67	0.22069	0.21684	0.2909	RANDOM	17.773

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]
4.29		1.53	-2.99		-1.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.473
r_scbond_it	32.705
r_scbond_other	32.692
r_scangle_other	29.748
r_long_range_B_refined	28.006
r_long_range_B_other	28.006
r_mcbond_it	22.072
r_mcbond_other	21.995
r_mcangle_other	21.059
r_mcangle_it	21.026

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.473
r_scbond_it	32.705
r_scbond_other	32.692
r_scangle_other	29.748
r_long_range_B_refined	28.006
r_long_range_B_other	28.006
r_mcbond_it	22.072
r_mcbond_other	21.995
r_mcangle_other	21.059
r_mcangle_it	21.026
r_dihedral_angle_3_deg	16.196
r_dihedral_angle_4_deg	10.978
r_dihedral_angle_1_deg	6.051
r_angle_other_deg	1.963
r_angle_refined_deg	1.509
r_chiral_restr	0.069
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
r_gen_planes_other	0.006
r_bond_other_d	0.003
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