3ZUL

Padron on (fluorescent) Icis intermediate state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-21
Detector	ADSC CCD
Spacegroup name	P 21 21 2
Unit cell lengths	108.970, 181.380, 72.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.517 - 2.300
R-factor	0.2058
Rwork	0.204
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z1o
RMSD bond length	0.009
RMSD bond angle	1.243
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.300	2.300
Rmerge	0.110	0.500
Number of reflections	64825
<I/σ(I)>	12.4	3.1
Completeness [%]	99.4	98.4
Redundancy	4.4	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		500 MM MG(NO3)2, 50 MM HEPES (PH 7.5), 26% PEG 3350 AS CRYSTALLIZATION BUFFER. OPTIMIZED CRYSTALS WERE THEN OBTAINED BY MICRO-SEEDING IN THE SAME BUFFER, EXCEPT THAT A REDUCED AMOUNT OF PEG 3350 WAS USED (16%).