3DA7

A conformationally strained, circular permutant of barnase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-05-10
Detector	ADSC QUANTUM 210
Wavelength(s)	0.972
Spacegroup name	P 1
Unit cell lengths	38.879, 80.237, 81.922
Unit cell angles	88.10, 76.98, 79.47

Refinement procedure

Resolution	19.870 - 2.250
R-factor	0.207
Rwork	0.205
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1brs
RMSD bond length	0.010
RMSD bond angle	1.064
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.109	0.050	0.392
Number of reflections	50783
<I/σ(I)>	17
Completeness [%]	96.0	92.5	95.2
Redundancy	3	2.9	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	1M Tris, 14% peg 8k, 150mM (NH4)2SO4, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K