4FK7

Crystal structure of Certhrax catalytic domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Detector technology	IMAGE PLATE
Collection date	2009-05-12
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	31.986, 71.832, 98.628
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.780
R-factor	0.172
Rwork	0.171
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bw8
RMSD bond length	0.015
RMSD bond angle	1.476
Data reduction software	XDS
Data scaling software	SCALA (CCP4_3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0027)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.920	35.920	1.880
High resolution limit [Å]	1.780	5.630	1.780
Rmerge	0.024	0.020	0.070
Total number of observations		4993	21308
Number of reflections	21982
<I/σ(I)>	60.2374
Completeness [%]	97.4	98.97	92.74
Redundancy	7.05	6.13	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.4	291	2.9M ammonium sulfate, 0.1M bis-tris, pH 6.4, vapor diffusion, temperature 291K
1	VAPOR DIFFUSION	6.4	291	2.9M ammonium sulfate, 0.1M bis-tris, pH 6.4, vapor diffusion, temperature 291K