4FGV

Crystal structure of free CRM1 (crystal form 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	85.122, 139.073, 174.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.853 - 2.941
R-factor	0.2214
Rwork	0.220
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gjx
RMSD bond length	0.004
RMSD bond angle	0.884
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.358	48.095	3.100
High resolution limit [Å]	2.941	9.300	2.940
Rmerge		0.026	0.545
Total number of observations		4810	17836
Number of reflections	43049
<I/σ(I)>	9.6	21.3	1.4
Completeness [%]	96.4	95.1	84.5
Redundancy	3.6	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	22% Polyacrylic acid 5100, 20 mM MgCl2, 0.1 M CHES/NaOH pH 9.0, 4% (v/v) 2,5 hexanediol, VAPOR DIFFUSION, SITTING DROP, temperature 293K