2RFH

Crystal Structure Analysis of CPA-2-benzyl-3-nitropropanoic acid complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-04-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.297, 62.698, 48.974
Unit cell angles	90.00, 96.99, 90.00

Refinement procedure

Resolution	20.000 - 1.700
R-factor	0.195
Rwork	0.193
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.362
Data reduction software	HKL-2000
Data scaling software	d*TREK (8.0SSI)
Phasing software	CCP4
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.420	38.420	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.045	0.046	0.089
Total number of observations		20930	18215
Number of reflections	27657
<I/σ(I)>	30.2	41.2	14.9
Completeness [%]	98.7	97.4	97.5
Redundancy	7.16	7.06	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	soaking	7.5	277	LiCl, Tris, pH 7.5, soaking, temperature 277K