1Q3G

MurA (Asp305Ala) liganded with tetrahedral reaction intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	90
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	139.459, 153.934, 167.481
Unit cell angles	90.00, 112.95, 90.00

Refinement procedure

Resolution	20.000 - 2.650
R-factor	0.217
Rwork	0.217
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a2n
RMSD bond length	0.007
RMSD bond angle	1.250 *
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.700
High resolution limit [Å]	2.650	2.650
Rmerge	0.098	0.335
Number of reflections	809759 *	26280 *
<I/σ(I)>	9.6	2.3
Completeness [%]	98.9 *	0.335 *
Redundancy	4.4	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	19 *	PEG 20,000, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	100 (mg/ml)
2	1	reservoir	MES	10 (mM)	pH6.4
3	1	reservoir	PEG20000	10 (%(w/v))
4	1	reservoir	UNAG	5 (mM)
5	1	reservoir	PEP	5 (mM)