7U9B

Crystal structure of indoline 7 with KPC-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	56.710, 58.910, 76.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.055 - 1.950
R-factor	0.1809
Rwork	0.179
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c5a
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.055	36.050	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.121	0.049	0.723
Total number of observations		1388	9473
Number of reflections	37090	421	2617
<I/σ(I)>	7.5	14	2.1
Completeness [%]	100.0	98.7	100
Redundancy	3.7	3.3	3.6
CC(1/2)	0.993	0.996	0.749

Crystallization Conditions

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