3URN

Crystal Structure of PTE mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T with cyclohexyl methylphosphonate inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 21 21 2
Unit cell lengths	85.498, 86.103, 88.741
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.814 - 1.950
Rwork	0.220
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ura
RMSD bond length	0.013
RMSD bond angle	1.629
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	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	61284
<I/σ(I)>	19.1	6.1
Completeness [%]	99.7	99.9
Redundancy	10.6	10.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	2 uL 10.1 mg/mL protein + 2 uL seeding solution (24% PEG5000 MME, 1.0 mM cobalt chloride, 100 mM cyclohexyl methylphosphonate, 0.1 M imidazole, pH 7.0) over 500 uL precipitating agent (24% PEG5000 MME), VAPOR DIFFUSION, HANGING DROP, temperature 295K