3MF8

Crystal Structure of Native 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	2005-03-29
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 63
Unit cell lengths	58.987, 58.987, 58.297
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.010
R-factor	0.18625
Rwork	0.184
R-free	0.23574
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2flt
RMSD bond length	0.013
RMSD bond angle	1.412
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CaspR
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.100	50.000	2.080
High resolution limit [Å]	2.010	4.330	2.010
Rmerge	0.046	0.028	0.090
Number of reflections	7768
<I/σ(I)>	51.6
Completeness [%]	99.8	99.1	99.2
Redundancy	10.7	11	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	9	298	three micro liter of 14 mg/mL cis-CaaD protein sample mixed with three micro liter crystallization solution: 8 M (NH4)2SO4, 0.1 M Bicine buffer (pH 9.0), hanging drop, temperature 298K