8JUR

Crystal structure of Chitoporin from Vibrio harveyi in complex with gentamicin c1a (multiple binding sites)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	110
Detector technology	CCD
Collection date	2021-03-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	86.326, 134.103, 145.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.160 - 2.920
R-factor	0.2057
Rwork	0.203
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mdq
RMSD bond length	0.008
RMSD bond angle	0.976
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.160	20.000	2.950
High resolution limit [Å]	2.900	7.730	2.900
Rmerge		0.116	1.121
Rmeas	0.320	0.127	0.870
Rpim	0.118	0.049	0.473
Number of reflections	37198	2003	1775
<I/σ(I)>	2.8
Completeness [%]	99.8	99.9	97.7
Redundancy	7.1	6.3	6.4
CC(1/2)	0.808	0.995	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	Kits: MemTrans(A6) 0.08 M Sodium chloride, 0.025 M Lithium sulfate, 0.05 M HEPES pH 8.2, and 27% v/v PEG 400