1NJ4

Crystal structure of a deacylation-defective mutant of penicillin-binding protein 5 at 1.9 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-10-08
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 32
Unit cell lengths	50.200, 50.200, 135.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.000 - 1.900
R-factor	0.209 *
Rwork	0.207
R-free	0.24400 *
Structure solution method	Refinement from a lower resolution structure
Starting model (for MR)	1hd8
RMSD bond length	0.007
RMSD bond angle	1.210 *
Data reduction software	CrystalClear ((MSC/RIGAKU))
Data scaling software	d*TREK
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.600	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.073	0.358 *
Total number of observations	178730 *
Number of reflections	29772
<I/σ(I)>	7.1	1.8
Completeness [%]	98.7	88.4
Redundancy	6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	293	20% PEG 4000, 100 mM Tris pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5.5 (mg/ml)
2	1	drop	Tris	20 (mM)	pH7.5
3	1	drop		30 (mM)
4	1	drop	beta-mercaptoethanol	3 (mM)
5	1	reservoir	PEG4000	20 (%)
6	1	reservoir	Tris	50 (mM)	pH7.0