6MKQ

Carbapenemase VCC-1 bound to avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-11-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	62.060, 62.060, 134.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.714 - 1.900
R-factor	0.1611
Rwork	0.157
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mk6 chain D
RMSD bond length	0.007
RMSD bond angle	0.872
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.340	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.126	0.636
Number of reflections	21085
<I/σ(I)>	9.3
Completeness [%]	98.0
Redundancy	5.9
CC(1/2)	0.995	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.7 M NaCl, 0.2 M Bis-Tris pH 5.5 and 22% PEG 3350, 5% (w/v) glycerol, 10 mg/ml Vcc-1. Then soaked with 1 mM avibactam for 24 hrs