9O0J

HtaA CR1 domain from Corynebacterium diphtheriae

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	90
Detector technology	PIXEL
Collection date	2023-11-29
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.115790
Spacegroup name	C 1 2 1
Unit cell lengths	106.703, 209.062, 153.846
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	19.940 - 1.880
R-factor	0.2201
Rwork	0.216
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.247
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.940	19.935	2.087
High resolution limit [Å]	1.880	6.215	1.883
Rmerge	0.103	0.049	1.028
Rmeas	0.114	0.055	1.127
Rpim	0.048	0.023	0.458
Total number of observations		39132	43990
Number of reflections	147873	7393	7394
<I/σ(I)>	9.59	24.59	1.8
Completeness [%]	92.9	99.8	71
Completeness (spherical) [%]		99.8	10.3
Completeness (ellipsoidal) [%]		99.8	71.0
Redundancy	5.36	5.29	5.95
CC(1/2)	0.997	0.997	0.474
Anomalous completeness (spherical)		97.3	10.4
Anomalous completeness		97.3	70.7
Anomalous redundancy		2.8	3.0
CC(ano)		-0.267	-0.002
|DANO|/σ(DANO)		0.6	0.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	0.2 M lithium sulfate, 0.1 M sodium acetate pH 4.5, 50% PEG 400