Data quality metrics extracted from 3s01.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": "5d7ffdd02b66f0aacbe1ef0c31dab8d5",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 48.672,
    "b": 37.964,
    "c": 57.953,
    "alpha": 90.00,
    "beta": 105.44,
    "gamma": 90.00
  },
  "wavelengths": [0.91162,0.97938],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.512,2.15],
    "number_observations_unique": 11314,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 6.800
      },
      {
        "type": "Completeness",
        "value": 98.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.230,2.150],
      "number_observations": 4232,
      "number_observations_unique": 2242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.230],
      "number_observations": 4108,
      "number_observations_unique": 2144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.351
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.320],
      "number_observations": 3935,
      "number_observations_unique": 2048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.420],
      "number_observations": 4206,
      "number_observations_unique": 2195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.550],
      "number_observations": 4231,
      "number_observations_unique": 2196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.710],
      "number_observations": 4162,
      "number_observations_unique": 2156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.210,2.920],
      "number_observations": 4083,
      "number_observations_unique": 2115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [3.670,3.210],
      "number_observations": 4107,
      "number_observations_unique": 2126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 11.1
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [4.610,3.670],
      "number_observations": 4065,
      "number_observations_unique": 2108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 14.6
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [29.512,4.610],
      "number_observations": 4141,
      "number_observations_unique": 2137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 16.1
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    }
  ]

}
  

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


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