7UA7

Crystal structure of indoline 9 with KPC-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	56.844, 58.747, 76.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.546 - 2.247
R-factor	0.1818
Rwork	0.177
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c5a
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.290
High resolution limit [Å]	2.247	6.100	2.250
Rmerge	0.111	0.053	0.366
Rmeas	0.120	0.057	0.400
Rpim	0.045	0.022	0.158
Number of reflections	12678	724	610
<I/σ(I)>	8.2
Completeness [%]	99.9	100	98.9
Redundancy	7	6.4	6.1
CC(1/2)		0.995	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2 M Ammonium Sulfate, 5%(v/v) Ethanol