2YBI

Nitrate X-ray induced reduction on HEWL crystals (6.62 MGy)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-10
Detector	ADSC QUANTUM 210
Spacegroup name	P 43 21 2
Unit cell lengths	77.900, 77.900, 38.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 2.000
R-factor	0.19264
Rwork	0.191
R-free	0.23273
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w1l
RMSD bond length	0.007
RMSD bond angle	0.994
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	2.100	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.050	0.080
Number of reflections	8397
<I/σ(I)>	8.4	8.2
Completeness [%]	99.4	99.8
Redundancy	6.2	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.7		200 MM SODIUM ACETATE BUFFER PH 4.7, 10% W/V NACL.