Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 2qtd.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "ddc053ca1b6b55ac2739f385950cf482",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 35.86,
    "b": 54.12,
    "c": 56.53,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97883,0.97916],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.262,1.70],
    "number_observations_unique": 12524,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 17.570
      },
      {
        "type": "Completeness",
        "value": 98.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.70],
      "number_observations": 5495,
      "number_observations_unique": 2078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 90.20
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.76],
      "number_observations": 6840,
      "number_observations_unique": 2326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.83],
      "number_observations": 6679,
      "number_observations_unique": 2259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 5.2
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.91],
      "number_observations": 7481,
      "number_observations_unique": 2530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 7.4
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.02],
      "number_observations": 6531,
      "number_observations_unique": 2221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 11.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.14],
      "number_observations": 7062,
      "number_observations_unique": 2398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 14.9
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.31],
      "number_observations": 6858,
      "number_observations_unique": 2305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 19.3
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.54],
      "number_observations": 6758,
      "number_observations_unique": 2292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 25.5
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.66,2.90],
      "number_observations": 6918,
      "number_observations_unique": 2360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 37.6
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [28.262,3.66],
      "number_observations": 6674,
      "number_observations_unique": 2301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 46.6
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	28.262	28.262	1.830
High resolution limit [Å]	1.700	3.660	1.760
R(merge)	0.0360	0.0190	0.2780
Completeness [%]	98.5	97.1	99.7

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]
28.262	-	3.660	0.0190	97.1
3.660	-	2.900	0.0230	99.6
2.900	-	2.540	0.0350	99.8
2.540	-	2.310	0.0470	99.7
2.310	-	2.140	0.0650	99.8
2.140	-	2.020	0.0940	100.0
2.020	-	1.910	0.1510	99.7
1.910	-	1.830	0.2090	99.5
1.830	-	1.760	0.2780	99.7
1.760	-	1.700	0.3200	90.2