5YPW

Crystal structure of IlvN.Val-1b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	63.040, 74.670, 88.810
Unit cell angles	90.00, 99.37, 90.00

Refinement procedure

Resolution	47.791 - 2.300
R-factor	0.1853
Rwork	0.183
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2lvw
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((v1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.200	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.119	0.635
Rmeas		0.876
Rpim	0.114	0.600
Number of reflections	36346	3568
<I/σ(I)>	5.9
Completeness [%]	100.0	100
Redundancy	3.7	3.7
CC(1/2)	0.991	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.6	288	0.2M ammonium acetate, 0.1M Sodium citrate tribasic dihydrate, pH5.6, 30% PEG 4000