6P44

Crystal Structure of Ketosteroid Isomerase D38N mutant from Mycobacterium hassiacum (mhKSI) bound to 3,4-dinitrophenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8856
Spacegroup name	P 41 3 2
Unit cell lengths	116.193, 116.193, 116.193
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.731 - 1.251
R-factor	0.1541
Rwork	0.153
R-free	0.17930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p3l
RMSD bond length	0.006
RMSD bond angle	0.855
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.731	38.731	1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge	0.212	0.036	5.989
Rmeas	0.213	0.037	6.029
Total number of observations	5745249
Number of reflections	74115	980	5378
<I/σ(I)>	20.38	132.2	0.55
Completeness [%]	100.0	99.5	99.9
Redundancy	77.518	74.634	76.375
CC(1/2)	1.000	1.000	0.332

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	295	1.4 to 2 M ammonium sulfate, 10 mM potassium phosphate