3IER

Firefly luciferase apo structure (P41 form) with PEG 400 bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-13
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 41
Unit cell lengths	84.233, 84.233, 96.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.050
R-factor	0.185
Rwork	0.183
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iep
RMSD bond length	0.023
RMSD bond angle	1.926
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.123	0.479
Number of reflections	42128
<I/σ(I)>	11.075	2.19
Completeness [%]	99.6	98.7
Redundancy	4.9	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	277	25% PEG 400, 20% PEG 3350, 0.1M MgCl2, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, temperature 277K