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

Data quality metrics extracted from 4pl7.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": "1d0af6ff61e4751eb3a070a51a6c9e39",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 56.508,
    "b": 139.495,
    "c": 56.485,
    "alpha": 90.00,
    "beta": 116.21,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,2.200],
    "number_observations": 132268,
    "number_observations_unique": 37614,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.109
      },
      {
        "type": "I/SigI",
        "value": 10.600
      },
      {
        "type": "Completeness",
        "value": 94.500
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.280,2.200],
      "number_observations_unique": 2847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.373
        },
        {
          "type": "Completeness",
          "value": 71.800
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.280],
      "number_observations_unique": 3294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "Completeness",
          "value": 82.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.370],
      "number_observations_unique": 3700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.480],
      "number_observations_unique": 3911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.610],
      "number_observations_unique": 3918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.770],
      "number_observations_unique": 4018,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.280,2.980],
      "number_observations_unique": 3978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.280],
      "number_observations_unique": 3976,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [4.720,3.760],
      "number_observations_unique": 3982,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [20.000,4.720],
      "number_observations_unique": 3990,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	20.000	20.000	2.370
High resolution limit [Å]	2.200	4.720	2.280
R(merge)	0.1090	0.0800	0.3280
Completeness [%]	94.5	99.1	82.8
Multiplicity	3.5	3.7	3.0

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
20.000	-	4.720	0.0800	99.1	3.7
4.720	-	3.760	0.0930	99.9	3.7
3.760	-	3.280	0.1050	100.0	3.7
3.280	-	2.980	0.1320	99.9	3.7
2.980	-	2.770	0.1720	99.9	3.7
2.770	-	2.610	0.2230	99.7	3.7
2.610	-	2.480	0.2790	98.6	3.5
2.480	-	2.370	0.3190	93.1	3.2
2.370	-	2.280	0.3280	82.8	3.0
2.280	-	2.200	0.3730	71.8	2.8