6IPW

Crystal structure of CqsB2 from Streptomyces exfoliatus in complex with the product, 1-(2-hydroxypropyl)-2-methyl-carbazole-3,4-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-09
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.0
Spacegroup name	P 4 21 2
Unit cell lengths	128.227, 128.227, 125.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	125.430 - 2.100
R-factor	0.18009
Rwork	0.178
R-free	0.22389
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ipv
RMSD bond length	0.009
RMSD bond angle	1.346
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	125.430	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.132	0.543
Rpim	0.035	0.145
Number of reflections	61403	3009
<I/σ(I)>	24
Completeness [%]	100.0
Redundancy	14.7
CC(1/2)	0.994	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1M Tris-HCl (pH8.5), 30% (w/v) PEG 4000, 0.2M LiSO4