3L9N

crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	73.020, 118.320, 110.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.000
Rwork	0.217
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1atp
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall
High resolution limit [Å]	2.000
Number of reflections	31279

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	1.0 M LiCl, 20-30% PEG6K, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K