1MZ5

Trypanosoma rangeli sialidase

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	PEG-8000, ammonium sulfate, morpholinoethanesulfonate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.69	54.27

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 76.15	�� = 90
b = 93.41	�� = 90
c = 105.48	�� = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH		1998-12-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7B	0.95	EMBL/DESY, HAMBURG	BW7B

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.2	20	99.3	0.126		5.4	38612	38612

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.2	2.24	97.7		0.354

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MIR + Molecular Replacement	THROUGHOUT	2.2	15	36590	36590	1938	99.46	0.18327	0.18327	0.18042	0.23747	RANDOM	17.573

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]
0.59			0.18		-0.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.261
r_dihedral_angle_1_deg	5.232
r_scangle_it	3.951
r_scbond_it	2.49
r_angle_refined_deg	1.825
r_mcangle_it	1.525
r_mcbond_it	0.841
r_symmetry_hbond_refined	0.251
r_symmetry_vdw_refined	0.248
r_nbd_refined	0.244

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.261
r_dihedral_angle_1_deg	5.232
r_scangle_it	3.951
r_scbond_it	2.49
r_angle_refined_deg	1.825
r_mcangle_it	1.525
r_mcbond_it	0.841
r_symmetry_hbond_refined	0.251
r_symmetry_vdw_refined	0.248
r_nbd_refined	0.244
r_xyhbond_nbd_refined	0.146
r_chiral_restr	0.13
r_bond_refined_d	0.017
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4768
Nucleic Acid Atoms
Solvent Atoms	365
Heterogen Atoms	70

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
AMoRE	phasing
REFMAC	refinement
MLPHARE	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.