7U8S

Crystal Structure of KPC-2 with compound 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	2020-07-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 2 21 21
Unit cell lengths	56.060, 59.950, 77.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.460 - 1.600
R-factor	0.2027
Rwork	0.201
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c5a
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.950	59.950	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.136	0.526
Rmeas	0.127	0.149	0.576
Rpim	0.052	0.061	0.231
Total number of observations	202758	6919	30962
Number of reflections	35113	1252	5082
<I/σ(I)>	7.9	14.5	2.8
Completeness [%]	99.6	99.9	100
Redundancy	5.8	5.5	6.1

Crystallization Conditions

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