6ULL

BshB from Bacillus subtilis complexed with a substrate analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	H 3 2
Unit cell lengths	99.539, 99.539, 184.870
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.043 - 1.450
R-factor	0.1672
Rwork	0.166
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p2t
RMSD bond length	0.013
RMSD bond angle	1.774
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.043	1.606
High resolution limit [Å]	1.448	1.450
Rmerge	0.094	1.649
Rpim	0.025	0.416
Number of reflections	42105	2105
<I/σ(I)>	15.3	1.8
Completeness [%]	94.2	77.5
Redundancy	14.7	16.6
CC(1/2)	0.999	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.05 M HEPES, 0.75 M lithium sulfate monohydrate, 0.025 M NaCl, 0.5 mM GlcN-(hydroxamic acid)-mal