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

Data quality metrics extracted from 4m19.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": "ff61e7e32cf2b036b139e91bbc45e683",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 78.64,
    "b": 96.99,
    "c": 79.56,
    "alpha": 90.00,
    "beta": 111.53,
    "gamma": 90.00
  },
  "wavelengths": [0.97960],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.710],
    "number_observations_unique": 93713,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "I/SigI",
        "value": 13.820
      },
      {
        "type": "Completeness",
        "value": 78.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.820,1.710],
      "number_observations": 17568,
      "number_observations_unique": 6498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 0.860
        },
        {
          "type": "Completeness",
          "value": 33.900
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.820],
      "number_observations": 29487,
      "number_observations_unique": 9279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 1.680
        },
        {
          "type": "Completeness",
          "value": 51.500
        }
      ]
    },
    {
      "resolution_limits": [2.100,1.940],
      "number_observations": 47608,
      "number_observations_unique": 13373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 3.270
        },
        {
          "type": "Completeness",
          "value": 79.800
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.100],
      "number_observations": 58482,
      "number_observations_unique": 15279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 5.510
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.300],
      "number_observations": 53720,
      "number_observations_unique": 13878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 8.680
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.570],
      "number_observations": 47588,
      "number_observations_unique": 12310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 13.820
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.630,2.970],
      "number_observations": 40269,
      "number_observations_unique": 10420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 25.700
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [5.120,3.630],
      "number_observations": 31226,
      "number_observations_unique": 8102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 44.400
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [50,5.120],
      "number_observations": 17269,
      "number_observations_unique": 4574,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 49.860
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.940
High resolution limit [Å]	1.710	5.120	1.820
R(merge)	0.0820	0.0120	0.0120
Completeness [%]	78.7	99.2	51.5

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

Resolution [Å]			R(merge)	Completeness [%]
50.000	-	5.120	0.0120	99.2
5.120	-	3.630	0.0120	99.5
3.630	-	2.970	0.0120	99.4
2.970	-	2.570	0.0120	99.4
2.570	-	2.300	0.0120	99.0
2.300	-	2.100	0.0120	98.6
2.100	-	1.940	0.0120	79.8
1.940	-	1.820	0.0120	51.5
1.820	-	1.710	0.0120	33.9