3UR5

Crystal Structure of PTE mutant K185R/I274N

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-25
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 21 21 2
Unit cell lengths	85.483, 85.985, 88.006
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.600
Rwork	0.209
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hzy
RMSD bond length	0.012
RMSD bond angle	1.594
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.660
High resolution limit [Å]	1.600	1.600
Number of reflections	86431
<I/σ(I)>	38.2	8.8
Completeness [%]	100.0	99.7
Redundancy	18.3	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	2 uL 11.5 mg/mL protein + 2 uL seeding solution (24% PEG5000 MME, 4% dioxane, 1.0 mM cobalt chloride, 100 mM diethylphosphate, 0.1 M HEPES, pH 7.5) over 500 uL precipitating agent (25% PEG5000 MME), VAPOR DIFFUSION, HANGING DROP, temperature 295K