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

Data quality metrics extracted from 4o1k.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": "5f091f87e5f0465b6769c829396596f3",
  "space_group_name": "F 2 2 2",
  "unit_cell": {
    "a": 83.20,
    "b": 94.11,
    "c": 96.99,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.82661],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.77,1.830],
    "number_observations_unique": 16776,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 17.990
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 4.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.830],
      "number_observations": 10481,
      "number_observations_unique": 2441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.599
        },
        {
          "type": "I/SigI",
          "value": 2.430
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.930],
      "number_observations": 8039,
      "number_observations_unique": 1996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "I/SigI",
          "value": 3.780
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.030],
      "number_observations": 12963,
      "number_observations_unique": 3010,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 7.470
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.230],
      "number_observations": 25119,
      "number_observations_unique": 5970,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 19.760
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.150],
      "number_observations": 4577,
      "number_observations_unique": 1113,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 37.240
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.610],
      "number_observations": 2779,
      "number_observations_unique": 669,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 42.430
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [4.530,4.070],
      "number_observations": 1686,
      "number_observations_unique": 432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 42.070
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [14.000,4.530],
      "number_observations": 4334,
      "number_observations_unique": 1102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 52.080
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [17.000,14.000],
      "number_observations": 85,
      "number_observations_unique": 21,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 61.980
        },
        {
          "type": "Completeness",
          "value": 91.300
        }
      ]
    },
    {
      "resolution_limits": [50.000,17.000],
      "number_observations": 74,
      "number_observations_unique": 22,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 56.390
        },
        {
          "type": "Completeness",
          "value": 78.600
        }
      ]
    },
    {
      "resolution_limits": [33.77,50.000],
      "quality_factors": [

      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	33.770	50.000	2.030
High resolution limit [Å]	1.830	17.000	1.930
R(merge)	0.0370	0.0150	0.3690
Completeness [%]	99.2	78.6	99.7
Multiplicity	4.2	-	-

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

Resolution [Å]			R(merge)	Completeness [%]
50.000	-	17.000	0.0150	78.6
33.770	-	50.000	-	-
17.000	-	14.000	0.0160	91.3
14.000	-	4.530	0.0190	97.0
4.530	-	4.070	0.0270	98.0
4.070	-	3.610	0.0270	98.8
3.610	-	3.150	0.0300	98.9
3.150	-	2.230	0.0590	99.4
2.230	-	2.030	0.1970	99.7
2.030	-	1.930	0.3690	99.7
1.930	-	1.830	0.5990	99.6