Data quality metrics extracted from 3s1c.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": "5297f3f29a935d06657b8f9abef5ed5a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 250.95,
    "b": 50.62,
    "c": 51.40,
    "alpha": 90.00,
    "beta": 93.97,
    "gamma": 90.00
  },
  "wavelengths": [0.97963],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35,2.09],
    "number_observations_unique": 35133,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 16.9
      },
      {
        "type": "Completeness",
        "value": 91.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.14,2.09],
      "number_observations_unique": 2575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "I/SigI",
          "value": 4.73
        },
        {
          "type": "Completeness",
          "value": 97.5
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.14],
      "number_observations_unique": 2817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "I/SigI",
          "value": 6.86
        },
        {
          "type": "Completeness",
          "value": 99.5
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.20],
      "number_observations_unique": 551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 6.76
        },
        {
          "type": "Completeness",
          "value": 25.9
        }
      ]
    },
    {
      "resolution_limits": [2.30,2.25],
      "number_observations_unique": 528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 4.23
        },
        {
          "type": "Completeness",
          "value": 27.0
        }
      ]
    },
    {
      "resolution_limits": [2.40,2.30],
      "number_observations_unique": 3430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 9.36
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.40],
      "number_observations_unique": 9271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 12.50
        },
        {
          "type": "Completeness",
          "value": 99.0
        }
      ]
    },
    {
      "resolution_limits": [3.80,2.80],
      "number_observations_unique": 9500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 20.88
        },
        {
          "type": "Completeness",
          "value": 98.8
        }
      ]
    },
    {
      "resolution_limits": [5.80,3.80],
      "number_observations_unique": 4622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 31.56
        },
        {
          "type": "Completeness",
          "value": 98.9
        }
      ]
    },
    {
      "resolution_limits": [8.80,5.80],
      "number_observations_unique": 1334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 33.28
        },
        {
          "type": "Completeness",
          "value": 99.6
        }
      ]
    },
    {
      "resolution_limits": [35.0,8.80],
      "number_observations_unique": 505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 35.10
        },
        {
          "type": "Completeness",
          "value": 90.0
        }
      ]
    }
  ]

}
  

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


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