4DWD

Crystal structure of mandelate racemase/muconate lactonizing protein from Paracoccus denitrificans PD1222 complexed with magnesium

Experimental procedure

Experimental method	SAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 4 21 2
Unit cell lengths	136.598, 136.598, 80.603
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.940 - 1.500
R-factor	0.1433
Rwork	0.142
R-free	0.17240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n4e
RMSD bond length	0.008
RMSD bond angle	1.296
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.510
High resolution limit [Å]	1.480	4.020	1.480
Rmerge	0.064	0.026	0.716
Number of reflections	120795
<I/σ(I)>	9.3
Completeness [%]	95.5	99.7	78.4
Redundancy	11.4	14.2	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	28% PEG 400, 0.1 M NA-HEPES, 0.2 M CA CHLORIDE, soaked for 5 min in 30% PEG400, 0.1M HEPES, pH 7.5, 0.2M MgCl2, 0.1M tartrate, 20% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 298K