3ZH4

crystal structure of S. pneumoniae Hungary 19A MurA1 in complex with citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Detector	DECTRIS PILATUS 2M
Spacegroup name	P 21 21 2
Unit cell lengths	106.584, 70.360, 45.241
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.241 - 1.800
R-factor	0.1626
Rwork	0.160
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1naw
RMSD bond length	0.007
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.200	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.140
Number of reflections	32208
<I/σ(I)>	16.3	2.3
Completeness [%]	99.7	99.7
Redundancy	12.7	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.6		0.2 M AMMONIUM ACETATE, 0.1 M SODIUM CITRATE TRIBASIC DIHYDRATE, PH 5.6, 30% PEG 4000