1UPA

Carboxyethylarginine synthase from Streptomyces clavuligerus (SeMet structure)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2003-07-15
Detector	MARRESEARCH
Wavelength(s)	0.9788, 0.8856
Spacegroup name	P 21 21 21
Unit cell lengths	117.690, 127.270, 196.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.440 * - 2.350
R-factor	0.159
Rwork	0.157
R-free	0.19800
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.340 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.440	2.480
High resolution limit [Å]	2.350	2.350
Rmerge	0.081	0.189
Total number of observations	690214 *
Number of reflections	119393	16804 *
<I/σ(I)>	7.6	3.8
Completeness [%]	96.7	94.2
Redundancy	5.8	5.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.4 *	17 *	1.6M (NH4)2SO4, 0.1M HEPES PH7.4. 10 MG/ML PROTEIN WITH 3-FOLD EXCESS OF TDP., pH 7.50

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	ammonium sulfate	1.6 (M)
3	1	reservoir	HEPES	0.1 (M)	pH7.4