5V59

Crystal structure of catalytic fragment of human AlaRS in complex with Aze-SA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-12-15
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	108.330, 67.270, 86.350
Unit cell angles	90.00, 136.23, 90.00

Refinement procedure

Resolution	59.730 - 2.030
R-factor	0.1817
Rwork	0.180
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xem
RMSD bond length	0.007
RMSD bond angle	1.227
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.734	42.924	2.140
High resolution limit [Å]	2.030	6.430	2.030
Rmerge		0.026	0.320
Rmeas	0.069	0.030	0.373
Rpim	0.034	0.015	0.189
Number of reflections	27565
<I/σ(I)>	15.7	21.1	2.4
Completeness [%]	99.2	99.6	94.8
Redundancy	3.9	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	310	25% PEG6000, 100 mM Tris-HCl, pH 8.0