Data quality metrics extracted from 3mst.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": "cfcd76479a850041908d49099d91ae18",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 35.042,
    "b": 80.040,
    "c": 42.522,
    "alpha": 90.00,
    "beta": 104.67,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97959,0.97917],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.13,1.35],
    "number_observations_unique": 49540,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 14.710
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 4.88
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.40,1.35],
      "number_observations": 16226,
      "number_observations_unique": 4959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 96.50
        }
      ]
    },
    {
      "resolution_limits": [1.45,1.40],
      "number_observations": 16209,
      "number_observations_unique": 4420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.410
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [1.52,1.45],
      "number_observations": 19480,
      "number_observations_unique": 5281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.294
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [1.60,1.52],
      "number_observations": 18285,
      "number_observations_unique": 4950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [1.70,1.60],
      "number_observations": 18322,
      "number_observations_unique": 4927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 7.8
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.70],
      "number_observations": 18435,
      "number_observations_unique": 4934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.83],
      "number_observations": 26787,
      "number_observations_unique": 5115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 16.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.02],
      "number_observations": 34245,
      "number_observations_unique": 4924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 23.5
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.31],
      "number_observations": 37170,
      "number_observations_unique": 4986,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 31.1
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [41.13,2.91],
      "number_observations": 36595,
      "number_observations_unique": 5044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 42.2
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    }
  ]

}
  

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


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