5GKW

crystal structure of SZ529 complex with (R,R)-cyclopentanediol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-17
Detector	RAYONIX MX300HE
Wavelength(s)	0.93911
Spacegroup name	P 21 21 2
Unit cell lengths	51.856, 60.541, 119.272
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.556 - 2.010
R-factor	0.228
Rwork	0.226
R-free	0.26340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cf1
RMSD bond length	0.009
RMSD bond angle	1.343
Data reduction software	HKL-2000
Data scaling software	SCALEPACK (2.3.8)
Phasing software	PHENIX (1.9-1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.080
High resolution limit [Å]	2.000	2.010
Rmerge	0.114	0.772
Number of reflections	26234
<I/σ(I)>	12.365	2.5
Completeness [%]	99.7	98.6
Redundancy	5.8	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	1.4M sodium citrate, 0.1M Hepes pH 7.0