3LA1

High resolution crystal structure of CyPet mutant A167I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-21
Detector	MAR CCD 165 mm
Wavelength(s)	0.97924
Spacegroup name	P 21 21 21
Unit cell lengths	50.777, 63.129, 69.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.870 - 1.290
R-factor	0.12867
Rwork	0.127
R-free	0.15923
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i19
RMSD bond length	0.025
RMSD bond angle	2.231
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.320
High resolution limit [Å]	1.290	1.290
Total number of observations	1680537
Number of reflections	55668
Completeness [%]	98.5	98.9
Redundancy	14.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	30% PEG 4000, 0.1M TRIS-HCL PH 8.5, 0.2M LI2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K