5CMI

GTA mutant without 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	52.510, 149.570, 78.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.560 - 1.850
R-factor	0.1834
Rwork	0.181
R-free	0.23320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lz0
RMSD bond length	0.014
RMSD bond angle	1.629
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]	74.740	19.560	1.920
High resolution limit [Å]	1.850	3.980	1.850
Rmerge	0.060	0.031	0.336
Total number of observations	121206	12826	11613
Number of reflections	26045
<I/σ(I)>	11.5	33.8	3.4
Completeness [%]	97.4	92.3	99.8
Redundancy	4.62	4.89	4.42

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	30-40 mg/ml protein, 1% PEG (w/v) 4000, 4.5% MPD (v/v), 0.1 M ammonium sulfate, 0.07 M NaCl, 0.05 M ADA buffer, pH 7.5, 5 mM MnCl2 against a reservoir containing 2.7% (w/v) PEG 4000, 7% (v/v) MPD, 0.32 M ammonium sulfate, 0.25 M NaCl, and 0.2 M ADA pH 7.5