1TVF

Crystal Structure of penicillin-binding protein 4 (PBP4) from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9A
Synchrotron site	NSLS
Beamline	X9A
Temperature [K]	100
Detector technology	CCD
Collection date	2001-10-23
Detector	MARRESEARCH
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	48.713, 140.189, 145.775
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.680 - 2.000
R-factor	0.166
Rwork	0.166
R-free	0.20500
Structure solution method	SIRAS, MOLECULAR REPLACEMENT
Starting model (for MR)	Arp/Warp autobuilt model using phases from two Ta6Br12 clusters and a poor molecular replacement solution. MR was carried out using a model derived from PDB entry 1HD8 which is a mutant of PBP5 sharing ~26% identity with PBP4 over a 245 residue range. Phase combination with MR solution was necessary as Ta6Br12 clusters occupied positions on the symmetry planes resulting in centrosymmetric phases and hence uninterpretable maps.
RMSD bond length	0.024
RMSD bond angle	2.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	67865
<I/σ(I)>	17.1	5.5
Completeness [%]	98.9	98.7
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	24% PEG 4000, 100mM citrate buffer, 200mM Ammonium Sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	24% PEG 4000, 100mM citrate buffer, 200mM Ammonium Sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K