4CFZ

SAVINASE CRYSTAL STRUCTURES FOR COMBINED SINGLE CRYSTAL DIFFRACTION AND POWDER DIFFRACTION ANALYSIS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-16
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	52.720, 57.130, 65.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.940 - 1.570
R-factor	0.14062
Rwork	0.139
R-free	0.17967
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1svn
RMSD bond length	0.019
RMSD bond angle	1.924
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.940	1.610
High resolution limit [Å]	1.570	1.570
Rmerge	0.084	0.520
Number of reflections	28009
<I/σ(I)>	16	2.3
Completeness [%]	98.4	86.1
Redundancy	6.7	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				CRYSTALS FROM INDUSTRIAL PRODUCTION SUSPENSION