8TG1

Caldicellulosiruptor saccharolyticus periplasmic urea-binding protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0162
Spacegroup name	P 21 21 21
Unit cell lengths	79.235, 91.670, 96.546
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.830 - 2.097
R-factor	0.1837
Rwork	0.181
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pea
RMSD bond length	0.003
RMSD bond angle	0.572
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.830	2.172
High resolution limit [Å]	2.097	2.097
Rmerge	0.167	0.725
Rpim	0.095	0.414
Number of reflections	41757	4073
<I/σ(I)>	8.73	2.26
Completeness [%]	99.5
Redundancy	3.9
CC(1/2)	0.994	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	290	0.2M ammonium sulfate, 0.1M sodium acetate, 25% PEG 4000.