5CMH

GTA mutant with mercury - E303D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2011-11-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	52.770, 148.830, 79.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.330 - 1.610
R-factor	0.188
Rwork	0.187
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lz0
RMSD bond length	0.013
RMSD bond angle	1.601
Data reduction software	CrystalClear
Data scaling software	d*TREK (9.4SSI)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.330	19.830	1.670
High resolution limit [Å]	1.610	3.460	1.610
Rmerge	0.042	0.027	0.270
Total number of observations	174082	21198	12617
Number of reflections	40426
<I/σ(I)>	17.8	48.1	3.4
Completeness [%]	98.9	99.6	95.7
Redundancy	4.27	4.86	3.27

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	10 ul drops with 6-8 mg/ml protein, 70 mM N-(2-acetamido)-2-iminodiacetic acid (ADA) pH 7.5, 50 mM, sodium acetate pH 4.6, 40 mM NaCl, 5-8 mM MnCl2, 2.5% (v/v) 2-methyl-2,4-pentanediol (MPD), 5%(v/v) glycerol, 2%(w/v) PEG 4000, and 0.3-0.5 mM 3-chloromercuri-2-methoxypropylurea suspended over 1 ml of a resevoir solution: 50 mM ADA pH 7.5, 10 mM MnCl2, 100 mM ammonium sulfate, 5%(v/v) MPD, 10%(v/v) glycerol, and 8-10%(w/v) PEG 4000