3T01

Crystal Structure of Phosphonoacetate hydrolase from Sinorhizobium meliloti 1021 in complex with Phosphonoformate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-30
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 43 21 2
Unit cell lengths	111.637, 111.637, 72.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.600
R-factor	0.1946
Rwork	0.193
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3szy
RMSD bond length	0.006
RMSD bond angle	1.079
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0056)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.080	0.049	0.380
Number of reflections	60520
<I/σ(I)>	8.4
Completeness [%]	99.3	97.7	96.4
Redundancy	11.3	11	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	20% PEG3350, 0.2 M sodium chloride, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K