4MPQ

Crystal structure of1-pyrroline-4-hydroxy-2-carboxylate deaminase from Brucella melitensis ATCC 23457

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 63 2 2
Unit cell lengths	95.060, 95.060, 125.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.480 - 1.750
R-factor	0.1599
Rwork	0.159
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hmc
RMSD bond length	0.012
RMSD bond angle	1.472
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.057	0.023	0.485
Number of reflections	34293	470	2453
<I/σ(I)>	22.33	74.48	3.13
Completeness [%]	99.7	96.7	98.3
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	EmeraldBio MCSG1 screen, a11: 10% PEG 4000, 200mM MgCl2, 100mM MES/NaOH pH 6.5; cryo 20% EG; BrmeB.01563.a.B1.PS01874 at 19.3mg/ml, VAPOR DIFFUSION, SITTING DROP, temperature 290K