1Q19

Carbapenam Synthetase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-05-20
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0024
Spacegroup name	P 1 21 1
Unit cell lengths	103.042, 61.951, 175.870
Unit cell angles	90.00, 97.01, 90.00

Refinement procedure

Resolution	50.000 * - 2.400
R-factor	0.27
Rwork	0.220
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q15
RMSD bond length	0.006
RMSD bond angle	1.100
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]	50.000 *	2.530
High resolution limit [Å]	2.400 *	2.400
Rmerge	0.084 *	0.368 *
Total number of observations	294337 *
Number of reflections	86108 *
<I/σ(I)>	7.9	2
Completeness [%]	99.2	98.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.5 *	4 *	23-26 % (w/v) PEG 4000, 100 mM Na citrate, pH 5.6, 210-250 mM ammonium acetate, and 100 mM cesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris	50 (mM)	pH7.5
2	1	drop		100 (mM)
3	1	drop	protein	0.4 (ml/min)
4	1	reservoir	PEG3350	30 (%(w/v))
5	1	reservoir	glycerol	15 (%(v/v))
6	1	reservoir	sodium citrate	100 (mM)	pH5.3