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

Data quality metrics extracted from 4f4v.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": "d04cb7370548d56c258828191ab6803f",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 81.97,
    "b": 81.97,
    "c": 33.69,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.45860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [24.435,1.637],
    "number_observations_unique": 9124,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.151
      },
      {
        "type": "I/SigI",
        "value": 6.3
      },
      {
        "type": "Completeness",
        "value": 87.8
      },
      {
        "type": "Redundancy",
        "value": 2.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.730,1.637],
      "number_observations": 3414,
      "number_observations_unique": 1420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.682
        },
        {
          "type": "I/SigI",
          "value": 0.5
        },
        {
          "type": "Completeness",
          "value": 94.7
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.730],
      "number_observations": 3629,
      "number_observations_unique": 1369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.491
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 95.2
        },
        {
          "type": "Redundancy",
          "value": 2.7
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.830],
      "number_observations": 2624,
      "number_observations_unique": 979,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.493
        },
        {
          "type": "I/SigI",
          "value": 0.5
        },
        {
          "type": "Completeness",
          "value": 71.7
        },
        {
          "type": "Redundancy",
          "value": 2.7
        }
      ]
    },
    {
      "resolution_limits": [2.110,1.960],
      "number_observations": 3063,
      "number_observations_unique": 1072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 0.4
        },
        {
          "type": "Completeness",
          "value": 84.6
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.110],
      "number_observations": 2890,
      "number_observations_unique": 986,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 86.5
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.320],
      "number_observations": 3118,
      "number_observations_unique": 1027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.590],
      "number_observations": 2472,
      "number_observations_unique": 794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 86.4
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    },
    {
      "resolution_limits": [3.660,2.990],
      "number_observations": 2156,
      "number_observations_unique": 690,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 88.2
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    },
    {
      "resolution_limits": [5.180,3.660],
      "number_observations": 1584,
      "number_observations_unique": 487,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 81.5
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [24.435,5.180],
      "number_observations": 1008,
      "number_observations_unique": 300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 8.5
        },
        {
          "type": "Completeness",
          "value": 89.6
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	24.435	24.435	1.830
High resolution limit [Å]	1.637	5.180	1.730
R(merge)	0.1510	0.0680	0.4910
Completeness [%]	87.8	89.6	95.2
Multiplicity	2.8	3.4	2.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
24.435	-	5.180	0.0680	89.6	3.4
5.180	-	3.660	0.0830	81.5	3.3
3.660	-	2.990	0.1340	88.2	3.1
2.990	-	2.590	0.1440	86.4	3.1
2.590	-	2.320	0.1500	98.3	3.0
2.320	-	2.110	0.2170	86.5	2.9
2.110	-	1.960	0.3850	84.6	2.9
1.960	-	1.830	0.4930	71.7	2.7
1.830	-	1.730	0.4910	95.2	2.7
1.730	-	1.637	0.6820	94.7	2.4