5ESR

Crystal structure of haloalkane dehalogenase (DccA) from Caulobacter crescentus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-12
Detector	RAYONIX MX225HE
Wavelength(s)	0.9791
Spacegroup name	C 2 2 21
Unit cell lengths	79.377, 79.643, 94.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.383 - 1.476
R-factor	0.1273
Rwork	0.126
R-free	0.14880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xt0
RMSD bond length	0.008
RMSD bond angle	1.262
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.766	94.766	1.560
High resolution limit [Å]	1.476	4.670	1.476
Rmerge		0.052	0.563
Rmeas	0.119
Rpim	0.031	0.016	0.157
Total number of observations	739115	23115	106468
Number of reflections	50696
<I/σ(I)>	19.1	44.1	5.8
Completeness [%]	100.0	99.3	100
Redundancy	14.6	13.4	14.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.005 M Cobalt chloride, 0.005 Magnesium chloride, 0.005 Cadmium chloride, 0.005 Nickel chloride, 0.1 M HEPES:NaOH, pH 7.5, 12% PEG 3350