Data quality metrics extracted from 3s1w.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": "b2cd78cea9a8be08773e69a8f5b5dc5e",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 145.08,
    "b": 168.67,
    "c": 97.92,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.74,1.800],
    "number_observations_unique": 110627,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 25.620
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 5.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.800],
      "number_observations": 82483,
      "number_observations_unique": 16435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.459
        },
        {
          "type": "I/SigI",
          "value": 3.880
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.900],
      "number_observations": 67018,
      "number_observations_unique": 13323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "I/SigI",
          "value": 6.290
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.000],
      "number_observations": 100426,
      "number_observations_unique": 19949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 11.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.200],
      "number_observations": 198690,
      "number_observations_unique": 39388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 27.670
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.120],
      "number_observations": 36180,
      "number_observations_unique": 7248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 51.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.580],
      "number_observations": 21499,
      "number_observations_unique": 4331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 61.510
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.040],
      "number_observations": 13628,
      "number_observations_unique": 2758,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 68.730
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [14.000,4.500],
      "number_observations": 33944,
      "number_observations_unique": 7078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 75.770
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [17.000,14.000],
      "number_observations": 157,
      "number_observations_unique": 75,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 36.360
        },
        {
          "type": "Completeness",
          "value": 65.800
        }
      ]
    },
    {
      "resolution_limits": [20.000,17.000],
      "number_observations": 102,
      "number_observations_unique": 42,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 5.140
        },
        {
          "type": "Completeness",
          "value": 70.000
        }
      ]
    }
  ]

}
  

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


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