7D51

Crystal structure of a truly knotted protein: cyclized YibK from Haemophilus influenzae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-05-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	60.738, 68.781, 84.357
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.670 - 2.680
R-factor	0.2398
Rwork	0.237
R-free	0.30110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mxi
RMSD bond length	0.005
RMSD bond angle	1.170
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.780
High resolution limit [Å]	2.680	5.760	2.680
Rmerge	0.041	0.016	0.533
Rmeas	0.046	0.018	0.600
Rpim	0.021	0.008	0.269
Total number of observations	48699
Number of reflections	10224	1102	931
<I/σ(I)>	18.4
Completeness [%]	98.2	97.7	90.8
Redundancy	4.8	4.3	4.5
CC(1/2)		0.999	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.1M MES (pH6.5), 16% PEG 20000