6P3L

Crystal Structure of Ketosteroid Isomerase from Mycobacterium hassiacum (mhKSI)

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	2017-03-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8856
Spacegroup name	P 41 3 2
Unit cell lengths	115.899, 115.899, 115.899
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.633 - 1.571
R-factor	0.1711
Rwork	0.169
R-free	0.21130
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.831
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	HKL2Map
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.633	38.633	1.610
High resolution limit [Å]	1.570	7.020	1.570
Rmerge	0.262	0.025	11.204
Rmeas	0.262	0.025	11.241
Total number of observations	5821036
Number of reflections	37638	517	2721
<I/σ(I)>	29.89	244.64	0.51
Completeness [%]	99.9	99	99.7
Redundancy	154.658	142.431	151.426
CC(1/2)	1.000	1.000	0.368

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