6BYA

Crystal structure of LdBPK_091320 with inhibitor bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97860
Spacegroup name	P 41 21 2
Unit cell lengths	82.615, 82.615, 177.235
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.370 - 2.260
R-factor	0.197
Rwork	0.195
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tcm
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.300
High resolution limit [Å]	2.260	6.130	2.260
Rmerge	0.112	0.063	0.902
Rmeas	0.123	0.070	0.994
Rpim	0.050	0.029	0.409
Total number of observations	166490
Number of reflections	29431	1606	1452
<I/σ(I)>	5.9
Completeness [%]	99.4	95.6	99.6
Redundancy	5.7	5.3	5.7
CC(1/2)		0.995	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	2.64 M NaFormate and 0.1M Tris 8.0