9TPG

Crystal structure of Zika Virus NS2B-NS3 protease in complex with compound 1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.999926421265
Spacegroup name	I 2 2 2
Unit cell lengths	59.575, 91.546, 103.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.671 - 2.480
Rwork	0.247
R-free	0.29590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.075
Data reduction software	XDS
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.671	68.671	2.692
High resolution limit [Å]	2.480	8.634	2.480
Rmerge	0.130	0.063	1.432
Rmeas	0.140	0.068	1.532
Rpim	0.050	0.025	0.539
Total number of observations	44222	2143	2221
Number of reflections	5729	286	286
<I/σ(I)>	9.13	23.81	1.26
Completeness [%]	90.9	100	58.7
Completeness (spherical) [%]	55.0	100.0	12.8
Completeness (ellipsoidal) [%]	90.9	100.0	58.7
Redundancy	7.72	7.49	7.77
CC(1/2)	0.988	0.972	0.644
Anomalous completeness (spherical)	53.4	100.0	11.6
Anomalous completeness	90.2	100.0	56.3
Anomalous redundancy	4.2	4.6	4.3
CC(ano)	-0.050	0.059	0.024
|DANO|/σ(DANO)	0.7	1.0	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.521 Å	1.000, 1.000, 1.000
2.398 Å	0.000, 0.000, 0.000
4.187 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277.15	10% Isopropanol 0.14 M LiSO4 0.10 M Sodium phosphate citrate