3URB

Crystal Structure of PTE mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H

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	85.468, 86.396, 88.118
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.770
Rwork	0.216
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hzy
RMSD bond length	0.014
RMSD bond angle	1.591
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	1.830
High resolution limit [Å]	1.770	1.770
Number of reflections	64147
<I/σ(I)>	44.6	17.3
Completeness [%]	99.6	95.8
Redundancy	19.5	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	2 uL 7.8 mg/mL protein + 2 uL seeding solution (24% PEG5000 MME, 4% dioxane, 1.0 mM cobalt chloride, 100 mM diethylphosphate, 0.1 M imidazole, pH 7.0) over 500 uL precipitating agent (22% PEG5000 MME), VAPOR DIFFUSION, HANGING DROP, temperature 295K