3RQI

Crystal structure of a response regulator protein from Burkholderia pseudomallei with a phosphorylated aspartic acid, calcium ion and citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 31 2 1
Unit cell lengths	55.240, 55.240, 95.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.2081
Rwork	0.206
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zy2
RMSD bond length	0.015
RMSD bond angle	1.486
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.049	0.020	0.509
Number of reflections	19044	259	1390
<I/σ(I)>	23.22	57.65	3.76
Completeness [%]	99.5	98.9	99.8
Redundancy	6.2		5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	289	BupsA.00608.a.A1 PW30798 at 30.69 mg/mL against JCSG+ screen condition A6, 0.2 M Li2SO4, 0.1 M phosphate/citrate pH 4.2, 20% PEG 1000 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 220922a6, VAPOR DIFFUSION, SITTING DROP, temperature 289K