5CMJ

GTA mutant with mercury - E303Q

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	52.700, 148.910, 79.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.540 - 1.730
R-factor	0.1744
Rwork	0.173
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lz0
RMSD bond length	0.016
RMSD bond angle	1.778
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]	74.540	19.900	1.790
High resolution limit [Å]	1.730	3.720	1.730
Rmerge	0.050	0.037	0.318
Total number of observations	151216	16328	12787
Number of reflections	32876
<I/σ(I)>	13.8	31.4	3.7
Completeness [%]	99.3	99.7	98
Redundancy	4.57	4.61	3.99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		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