3MF7

Crystal Structure of (R)-oxirane-2-carboxylate inhibited cis-CaaD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-04-25
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	96.783, 96.783, 96.783
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.650
R-factor	0.188
Rwork	0.186
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mf8
RMSD bond length	0.012
RMSD bond angle	1.289
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CaspR
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.620	3.490	1.620
Rmerge	0.063	0.043	0.241
Number of reflections	19123
<I/σ(I)>	24
Completeness [%]	98.9	99.3	91.2
Redundancy	4.6	4.6	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	4.6	298	three micro liter of 15.6mg/mL cis-CaaD protein sample mixed with three micro liter crystallization solution: 0.125 M CaCl2, 0.07 M sodium acetate buffer, 12.5% isopropanol, hanging drop, temperature 298K, pH 4.6