3KL9

Crystal structure of PepA from Streptococcus pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	138.296, 118.344, 160.299
Unit cell angles	90.00, 106.35, 90.00

Refinement procedure

Resolution	44.430 - 2.700
R-factor	0.203
Rwork	0.200
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vhe
RMSD bond length	0.008
RMSD bond angle	1.238
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.700	5.810	2.700
Rmerge	0.104	0.044	0.390
Total number of observations	520491
Number of reflections	137138
<I/σ(I)>	11.4		2.4
Completeness [%]	99.9	99.8	99.3
Redundancy	3.8	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	293	33 % PEG 8000, 20mM sodium cacodylate pH 6.5, 50mM ammonium sulfate, microbatch, temperature 293K