5Z3R

Crystal Structure of Delta 5-3-Ketosteroid Isomerase from Mycobacterium sp.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	95.630, 107.840, 301.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.810 - 2.420
R-factor	0.2227
Rwork	0.220
R-free	0.27030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a15 1oh0
RMSD bond length	0.016
RMSD bond angle	1.788
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.815	2.490
High resolution limit [Å]	2.420	2.420
Rmerge	0.102	1.698
Rpim	0.029	0.408
Number of reflections	59832	57477
<I/σ(I)>	1.9
Completeness [%]	100.0
Redundancy	14
CC(1/2)	0.999	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1M Tri-Sodium acetate pH 4.5, 0.1M Bis-Tris pH 5.5, 21%-29% Polyethylene glycol 3350