4U5Q

High resolution crystal structure of reductase (R) domain of nonribosomal peptide synthetase from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ DW
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-08-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	78.532, 88.593, 126.077
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.985 - 1.811
R-factor	0.2045
Rwork	0.202
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dqv
RMSD bond length	0.006
RMSD bond angle	0.821
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.990	1.870
High resolution limit [Å]	1.810	1.810
Number of reflections	80272
<I/σ(I)>	19.36	2.58
Completeness [%]	99.3	94.7
Redundancy	5.7	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M NaCl, 0.1 M HEPES pH 7.5, 25% w/v PEG 3350