7ML6

Structure of CalU17 from the Calicheamicin Biosynthesis Pathway of Micromonospora echinospora

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 43 21 2
Unit cell lengths	53.686, 53.686, 223.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.410 - 2.100
R-factor	0.1773
Rwork	0.174
R-free	0.24670
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6vqp
Data reduction software	XDS (VERSION Mar 15, 2019)
Data scaling software	XSCALE
Phasing software	PHENIX (1.17.1)
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.410	48.410	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.190	0.037	4.489
Rmeas	0.195	0.038	4.605
Total number of observations	388617
Number of reflections	20150	287	1454
<I/σ(I)>	11.97	49.88	0.63
Completeness [%]	100.0	99.3	99.7
Redundancy	19.286	15.505	20.052
CC(1/2)	0.999	1.000	0.305

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.1M BICINE pH 8.5 20% w/v PEG 10,000