1PYY

Double mutant PBP2x T338A/M339F from Streptococcus pneumoniae strain R6 at 2.4 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2002-12-18
Detector	MARRESEARCH
Wavelength(s)	0.99987
Spacegroup name	C 1 2 1
Unit cell lengths	128.224, 64.746, 146.974
Unit cell angles	90.00, 118.89, 90.00

Refinement procedure

Resolution	31.000 * - 2.420
R-factor	0.218
Rwork	0.218
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qme
RMSD bond length	0.007 *
RMSD bond angle	1.430 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.000	2.550
High resolution limit [Å]	2.420	2.420
Rmerge	0.048	0.198
Total number of observations	299369 *
Number of reflections	40275
<I/σ(I)>	29.7	3.5
Completeness [%]	99.6	98.2
Redundancy	7.4	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	281	12% PEG 6000, 100 mM sodium acetate, 200 mM ammonium sulfate, glycyl-glycyl-glycine, n-octanoylsucrose, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 281K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris	50 (mM)	pH8.0
2	1	drop		100 (mM)
3	1	drop	EDTA	1 (mM)
4	1	drop	protein	12 (mg/ml)
5	1	reservoir	PEG6000	14 (%)
6	1	reservoir	sodium acetate	100 (mM)	pH4.6
7	1	reservoir	ammonium sulfate	200 (mM)