5ZWQ

Structural Basis for the Enantioselectivity of Est-Y29 toward (S)-ketoprofen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	I 4
Unit cell lengths	122.280, 122.280, 155.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.130 - 1.797
R-factor	0.1635
Rwork	0.162
R-free	0.18870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.159
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.130	1.861
High resolution limit [Å]	1.797	1.797
Rmerge	0.080
Number of reflections	105326
<I/σ(I)>	24.71
Completeness [%]	99.7
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	295	1 M sodium citrate, 100 mM sodium acetate pH 4.6